Benzenecarboxylate

Carboxypolystyrene

Benzenemethanoate

Benzeneformate

Carboxybenzene

benzenecarboxylic acid

Benzenemethanoic acid

Benzoesaeure

phenylcarboxy

Phenylcarboxylic acid

Phenylformate

Benzenemethonic acid

Benzoicacid

Benzeneformic acid

Diacylate

Dracylate

Kyselina benzoova

phenylformic acid

Retardex

Tennplas

WPYMKLBDIGXBTP-UHFFFAOYSA-N

Acide benzoique

Aromatic carboxylic acid

Benzoesaeure GK

Benzoesaeure GV

Acido benzoico

Aromatic acid

Benzoic acid,medicinal

Diacylic acid

Dracylic acid

Oracylic acid

Phenyl carboxylic acid

ScavengePore™ benzoic acid

benzoic acid

Benzoic acid Natural

BOX

Natural Benzoic Acid

Retarded BA

Retarder BA

Retarder BAX

Salvo liquid

Salvo powder

Solvo powder

Unisept BZA

Flowers of benjamin

Flowers of benzoin

phenyl formic acid

Sodium benzoic acid

Tenn-Plas

1gyx

1kqb

Benzoic Acid USP

Benzoic acid, analytical standard

MP Benzoic acid

8SKN0B0MIM

Benzoesaeure [German]

CHEMBL541

Salvo, liquid

Solvo, powder

AC1L18SV

AC1Q73KP

Benzoic acid, meets USP testing specifications

BENZOIC ACID, ACS

Benzoic acid, ammonium salt

Benzoic acid, tech

C7H6O2

HA 1

NSC149

SCHEMBL1378

UNII-8SKN0B0MIM

WLN: QVR

Acide benzoique [French]

Acido benzoico [Italian]

E210

K073

KSC352Q8R

Kyselina benzoova [Czech]

ZINC1011

ACMC-1BI02

ARONIS27062

Benzoate (VAN)

Benzoic acid (natural)

Benzoic acid / Benzoate

NSC7918

B0062

B2635

BENZOIC ACID- D5

Benzoic acid, pharmaceutical secondary standard; traceable to USP

CTK2F2888

HMDB01870

HSDB 704

AS04617

Benzoic acid, tech.

BIDD:ER0597

DB03793

LS-280

LS41489

NE10192

NSC 149

NSC-149

RL04514

SAMPL4, O1

BDBM197302

Benzoic acid (TN)

BENZOIC ACID,99%,EXTRA PURE

bmse000300

C00180

C00539

CCRIS 1893

D00038

DSSTox_CID_143

E 210

HMS2092F18

HMS2267D03

HMS3652B03

AK109354

Benzoic acid [USAN:JAN]

Benzoic acid, European Pharmacopoeia (EP) Reference Standard

BS-3752

BT000118

DTXSID6020143

NSC758203

OR033950

OR320218

OR321743

SBB040515

STK301730

A835250

Benzoic acid [USP:JAN]

CHEBI:30746

PHENYL, 4-CARBOXY-

4CN-0999

AB1002068

AI3-0310

AJ-07949

AN-22195

AN-23749

ANW-35104

ANW-44013

Benzoic acid, United States Pharmacopeia (USP) Reference Standard

BP-30148

DSSTox_GSID_20143

KB-75310

SC-46861

TRA0015745

TRA0068106

Caswell No. 081

DSSTox_RID_75396

MFCD00002398

MFCD03456189

AI3-03710

Benzoic acid, purified by sublimation, >=99%

CCG-213088

DB-029471

HA 1 (acid)

NSC-758203

RT-004576

RTR-032704

ST24030107

ST45061539

TR-035735

AKOS000119619

Benzoic acid (JP17/USP)

Benzoic acid, AR, >=99%

Benzoic acid, LR, >=99%

Benzoic acid, tested according to Ph.Eur.

EPA Pesticide Chemical Code 009101

Epitope ID:139965

I01-1943

Z57127480

Benzoic acid, Standard for quantitative NMR, TraceCERT(R)

FEMA No. 2131

FT-0622705

MLS002415717

SMR001252220

65-85-0

Tox21_202403

Tox21_300180

Benzoic acid, ReagentPlus(R), 99%

F2191-0092

CAS-65-85-0

Melting point standard 121-123C, analytical standard

8013-63-6

Benzoic acid (7CI,8CI,9CI)

Benzoic acid, ACS reagent, >=99.5%

MCULE-4467353796

NCGC00091886-01

NCGC00091886-02

NCGC00091886-03

NCGC00254112-01

NCGC00259952-01

AB00949635_05

AB00949635_06

EINECS 200-618-2

Benzoic acid, 99% 250g

Benzoic acid, SAJ special grade, >=99.5%

Pharmakon1600-01503001

606-EP2269610A2

606-EP2269988A2

606-EP2270002A1

606-EP2270006A1

606-EP2270008A1

606-EP2270009A1

606-EP2270010A1

606-EP2270011A1

606-EP2270114A1

606-EP2272822A1

606-EP2272827A1

606-EP2272848A1

606-EP2274983A1

606-EP2275105A1

606-EP2275401A1

606-EP2275413A1

606-EP2277507A1

606-EP2277848A1

606-EP2277867A2

606-EP2277870A1

606-EP2277879A1

606-EP2277881A1

606-EP2280003A2

606-EP2280010A2

606-EP2281559A1

606-EP2281563A1

606-EP2281812A1

606-EP2281819A1

606-EP2281823A2

606-EP2284146A2

606-EP2284147A2

606-EP2284149A1

606-EP2284160A1

606-EP2284165A1

606-EP2284169A1

606-EP2284178A2

606-EP2284179A2

606-EP2286795A1

606-EP2287153A1

606-EP2287156A1

606-EP2287161A1

606-EP2287162A1

606-EP2287165A2

606-EP2287166A2

606-EP2289510A1

606-EP2289876A1

606-EP2289883A1

606-EP2289890A1

606-EP2292592A1

606-EP2292597A1

606-EP2292617A1

606-EP2292619A1

606-EP2292620A2

606-EP2292621A1

606-EP2292624A1

606-EP2295401A2

606-EP2295402A2

606-EP2295416A2

606-EP2295418A1

606-EP2295424A1

606-EP2295426A1

606-EP2295427A1

606-EP2295429A1

606-EP2295433A2

606-EP2295438A1

606-EP2295550A2

606-EP2298734A2

606-EP2298735A1

606-EP2298742A1

606-EP2298744A2

606-EP2298748A2

606-EP2298755A1

606-EP2298758A1

606-EP2298759A1

606-EP2298772A1

606-EP2298776A1

606-EP2298783A1

606-EP2301536A1

606-EP2301538A1

606-EP2301911A1

606-EP2301924A1

606-EP2301925A1

606-EP2301929A1

606-EP2301931A1

606-EP2301935A1

606-EP2301937A1

606-EP2301939A1

606-EP2301940A1

606-EP2305250A1

606-EP2305257A1

606-EP2305646A1

606-EP2305651A1

606-EP2305659A1

606-EP2305662A1

606-EP2305664A1

606-EP2305668A1

606-EP2305669A1

606-EP2305672A1

606-EP2305674A1

606-EP2305675A1

606-EP2305679A1

606-EP2305687A1

606-EP2308833A2

606-EP2308839A1

606-EP2308848A1

606-EP2308851A1

606-EP2308854A1

606-EP2308857A1

606-EP2308858A1

606-EP2308861A1

606-EP2308865A1

606-EP2308873A1

606-EP2308875A1

606-EP2308877A1

606-EP2311455A1

606-EP2311801A1

606-EP2311802A1

606-EP2311803A1

606-EP2311807A1

606-EP2311809A1

606-EP2311810A1

606-EP2311811A1

606-EP2311815A1

606-EP2311816A1

606-EP2311817A1

606-EP2311818A1

606-EP2311831A1

606-EP2311842A2

606-EP2314295A1

606-EP2314579A1

606-EP2314584A1

606-EP2314588A1

606-EP2314593A1

606-EP2316457A1

606-EP2316458A1

606-EP2316459A1

606-EP2316825A1

606-EP2316826A1

606-EP2316827A1

606-EP2316828A1

606-EP2316836A1

606-EP2371814A1

606-EP2371831A1

606-EP2372017A1

606-EP2374788A1

606-EP2377845A1

Benzoic acid, SAJ first grade, >=99.5%

Benzoic acid, Vetec(TM) reagent grade, 98%

SR-05000001919

117500-35-3

331473-08-6

SBI-0206720.P001

MolPort-000-871-563

Benzoic acid, >=99.5%, FCC, FG

S4161,65-85-0

Benzoic acid, p.a., 99.5%

SR-05000001919-1

Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard

S4162,121-54-0

Benzoic acid, natural, >=99.5%, FCC, FG

Benzoic acid on polystyrene, 1.6-2.1 mmol/g

Benzoic acid, for calorimetrical determination (approx. 26460 J/g)

Benzoic acid, USP, 99.5-100.5%

0BE368DC-6DE6-4927-AECF-E4BB2968A4A0

Benzoic acid, puriss. p.a., ACS reagent, 99.9%

Benzoic acid，4-fluoro-2,6-dimethyl-， methyl ester

Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%

Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)

Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric)

ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading

Carboxypolystyrene, 100-200 mesh, extent of labeling: 0.5-1.5 mmol/g loading, 1 % cross-linked

Carboxypolystyrene, 100-200 mesh, extent of labeling: 1.6-3.0 mmol/g loading, 1 % cross-linked

Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric)

InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9

A pKa of 4.20(1) indicates benzoic acid will exist almost entirely in the ionized form at pH values of 5 to 9 and, therefore, volatilization from water or moist soil surfaces is not expected to be an important fate process. Benzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7.0X10-4 mm Hg at 25 deg C(2).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (2) McEachern DM, Sandoval O; J Phys E 6: 155-161 (1973)

Koc of benzoic acid is estimated as 15(SRC), using a log Kow of 1.87(1) and a regression-derived equation(2). An experimental log Koc of 1.50 (Koc = 31) has been reported, test details not available(3). According to a classification scheme(4), these Koc values suggest that benzoic acid is expected to have very high mobility in soil. The pKa of benzoic acid is 4.20(5), indicating that this compound will exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(6). Freundlich adsorption constants of 0.23, 0 and 0 were reported using Ersum sandy till (pH 4.7; 0.25% OC), Tirstrup melt water sand (pH 6.1; 0.09% OC) and Djursland clayey till (pH 7.6; 0.22% OC), respectively, at 6 deg C. Soils were collected in North Sealand and Djursland, Jutland(7). Benzoic acid displayed negligible adsorption when using a montmorillonite (Volclay bentonite, Upton WY) clay(8).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 29 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 19, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 91st ed. Boca Raton, FL: CRC Press Inc., p 8-47 (2010) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (7) Loekke H; Water Air Soil Pollut 22: 373-87 (1984) (8) Bailey GW et al; Soil Sci Soc Amer Proc 32: 222-34 (1968)

AC1LDCW9

5-Sulfosalicylic acid hydrate

7855AF

ACMC-20am1f

CTK4G5281

2-hydroxy-5-sulfobenzoic acid hydrate

SCHEMBL818713

C7H6O6S.H2O

HMS2289M10

AK260840

OR177683

CHEMBL1308853

5-Sulfosalicylic acid hydrate, 95%

DTXSID80349828

5-SULFOSALICYLIC ACID HYDRATE 95

TC-168234

J-017979

AKOS027288991

MLS000084589

ACM304851841

SMR000046135

304851-84-1

Benzoic acid,2-hydroxy-5-sulfo-, hydrate (1:1)

Caffeic acid dehydrogenation homopolymer

QAIPRVGONGVQAS-DUXPYHPUSA-N

trans-Caffeate

caffeic acid

Caffeic acid polymer

trans-caffeic acid

AC1LENC9

Caffeic acid-Supplied by Selleck Chemicals

3,4-Dihydroxybenzeneacrylic acid

CHEMBL145

PubChem8262

U2S3A33KVM

3,4-Dihydroxycinnamic acid

AC1Q71G3

BDBM4375

GTPL5155

SCHEMBL23358

UNII-U2S3A33KVM

Caffeic acid, trans-

CCRIS 847

Cinnamic acid,4-dihydroxy-

HMDB03501

N1735

S2277_Selleck

ZINC58172

3,4-Dihydroxy-trans-cinnamate

3,4-Dihydroxycinnamate, XVII

3,4-Dihydroxycinnamic acid, predominantly trans

ARONIS023304

BIDD:ER0456

Caffeic acid, 1

DB01880

LP00208

NSC57197

RP17448

3,4-Dihydroxy-cinnamic acid

C01197

C01481

HMS2235G09

HMS3260J17

HMS3649O17

HSDB 7088

SPECTRUM1503987

3,4-Dihydroxy-trans-cinnamic acid

AC-8006

AK165587

AN-8427

BBL012113

BT000234

DNC000378

LP059999

LS-1204

NSC623438

OR021480

SBB006475

ST057529

STK397812

C 0625

CHEBI:16433

CHEBI:36281

M-2623

4CN-0995

AB0008394

AB1002167

AJ-09823

AK-88787

BP-30112

Caffeic acid, United States Pharmacopeia (USP) Reference Standard

CCG-38895

KB-48626

KB-69811

NSC 57197

NSC-57197

Opera_ID_1700

SC-03536

ST2404720

2-Propenoic acid,4-dihydroxyphenyl)-

ACN-S002765

BB_NC-2102

MFCD00004392

trans-Caffeic acid, certified reference material, TraceCERT(R)

AB00490047

ACN-035473

AI3-63211

cid_689043

NSC-623438

RTR-013891

TC-119661

TR-013891

3-(3,4-Dihydroxyphenyl)propenoic acid

AKOS000144463

I04-0025

(E)-3,4-dihydroxycinnamic acid

3-(3,4-dihydroxyphenyl)acrylic acid

EU-0100208

FT-0082321

FT-0614329

FT-0693125

MLS000069738

MLS001076493

MLS002207132

MLS002222302

MLS006011849

SMR000058214

SMR004703501

Cinnamic acid, 3,4-dihydroxy-

Tox21_500208

331-39-5

331-89-5

501-16-6

4-(2-Carboxyethenyl)-1,2-dihydroxybenzene

4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene

NCGC00017364-04

NCGC00017364-05

NCGC00017364-06

NCGC00017364-07

NCGC00017364-08

NCGC00017364-09

NCGC00017364-10

NCGC00017364-11

NCGC00017364-12

NCGC00017364-13

NCGC00022654-03

NCGC00022654-04

NCGC00022654-05

NCGC00022654-06

NCGC00022654-07

NCGC00022654-08

NCGC00022654-09

NCGC00260893-01

EINECS 206-361-2

71693-97-5

SDCCGMLS-0002982.P003

Caffeic acid, >=98.0% (HPLC)

3-(3,4-Dihydroxyphenyl)-2-propenoic acid

3-(3,4-dihydroxyphenyl)prop-2-enoic acid

3-(3,4-Dihydroxyphenyl)-2-propenoic acid polymer

MolPort-000-742-954

MolPort-006-717-538

(E)-3-(3,4-dihydroxyphenyl)acrylic acid

3-(3,4-Dihydroxyphenyl)-2-propenoic acid, homopolymer

3-(3,4-Dihydroxy phenyl)-2-propenoic acid

(2E)-3-(3,4-dihydroxyphenyl)acrylic acid

Caffeic acid, purum, >=95.0% (HPLC)

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, homopolymer

Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC)

(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid

(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

BRD-K09900591-001-06-9

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)- (9CI)

Caffeic acid, matrix substance for MALDI-MS, >=99.0% (HPLC), powder, light beige

2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, (2E)-

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (E)-

8B3E4DA7-F3B0-4972-A315-2E387071737F

InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2

The Henry's Law constant for caffeic acid is estimated as 1.4X10-16 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that caffeic acid is expected to be essentially nonvolatile from water surfaces(2). Caffeic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.5X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

The Koc of caffeic acid is estimated as 100(SRC), using a log Kow of 1.15(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that caffeic acid is expected to have high mobility in soil. The pKa of caffeic acid is 4.62(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res. Lab., Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionisation constants of organic acids in aqueous solution. IUPAC Chem Data Ser No. 23. NY, NY: Pergamon pp. 989 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Chlorogenic?acid

Chlorogenicacid

Chlorogenate

caffeoylquinic acid

Hlorogenate

CWVRJTMFETXNAD-JUHZACGLSA-N

Heriguard

Caffetannic acid

CHLOROGENIC ACID

Hlorogenic acid

Chlorogenic acid, primary pharmaceutical reference standard

Hoodia Chinese Extract

trans-Chlorogenic acid

3-Caffeoylquinate

Caffeoyl quinic acid

Chlorogenic acid-Supplied by Selleck Chemicals

CP chlorogenic acid

3-Caffeoylquinic acid

5-Caffeoylquinic acid

Chlorogenic acid, Chiral

3-trans-Caffeoylquinic acid

AC1LX54Y

3-CQ

3-CQA

3-O-Caffeoylquinic acid

5-caffeoyl quinic acid

5-CQA

5-O-Caffeoylquinic acid

Prestwick_112

CC0158

PubChem13036

SCHEMBL19466

318ADP12RI

Chlorogenic acid [MI]

HMDB03164

S2280_Selleck

SPECTRUM210800

ACT03375

BIDD:ER0453

CC-919

CHEMBL284616

Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard

NSC70861

RL03176

bmse000387

C00852

CCRIS 1400

Chlorogenic acid (8CI)

Chlorogenic acid [WHO-DD]

HMS1569E16

HMS1923C11

HMS2096E16

HMS2235F03

HMS3649E06

J10338

UNII-318ADP12RI

AC-6032

BC202916

BT000578

Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard

CS-3766

HY-N0055

LS-1202

NSC407296

OR069689

OR177874

trans-5-O-caffeoyl-D-quinate

3-O-caffeoyl-D-quinic acid

CHEBI:16112

CHEBI:95271

K-7597

ZINC2138728

(+)-Chlorogenic acid

AJ-33519

AK-49688

BSPBio_000414

BSPBio_003353

CCG-38471

NSC 70861

NSC-70861

Quinic acid, 5-caffeoyl-

SC-13943

ST2419179

TL8001703

3-(3,4-Dihydroxycinnamoyl)quinate

ALBB-030169

BB_NC-1939

BDBM50327036

MFCD00003862

Prestwick2_000427

Prestwick3_000427

Spectrum5_000733

trans-Caffeic acid 5-o-D-quinate

Chlorogenic acid, >=95% (titration)

NSC 407296

NSC-407296

3-(3,4-Dihydroxycinnamoyl)quinic acid

ACon1_000581

AKOS015955866

BPBio1_000456

FT-0623666

MLS002153805

SMR000857273

I04-11738

327-97-9

MCULE-8135887819

NCGC00168941-01

NCGC00168941-02

NCGC00168941-03

EINECS 206-325-6

SDCCGMLS-0066467.P001

Quinic acid, 3-caffeoyl-, E-

202650-88-2

1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate

3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid

5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid

Chlorogenic acid (constituent of st. john's wort) [DSC]

MolPort-001-740-212

1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)

Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC]

D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43

BRD-K47114202-001-06-2

3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

32CF6D13-8F08-485F-B79E-F8A6AC318E07

3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid

[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-

Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-

edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

GALLICACID

LNTHITQWFMADLM-UHFFFAOYSA-N

gallate

gallic acid for microelectronic industrial

Gallicum acidum

Kyselina gallova

GALOP

Gallic acid

GALLIC ACID ANHYDROUS

GDE

Gallic Acid Hydrate

Gallic acid polymer

Pyrogallol-5-carboxylic acid

Gallic acid tech.

Gallic acid, tech

3,5-Trihydroxybenzoic acid

AC1Q732X

AC1Q732Y

GTPL5549

KSC175M1R

Kyselina gallova [Czech]

ZINC1504

ACMC-20aku5

ARONIS23903

CG0029

Gallic Acid, F

SCHEMBL15012

CTK0H5618

G0011

HMDB05807

N1830

SPECTRUM210369

T7419

3,4,5-Trihydroxybenzoate

AC1L1934

BIDD:ER0374

CHEMBL288114

CPD-183

Gallic acid, tech.

Kyselina 3,4,5-trihydroxybenzoova

LS-870

NSC20103

NSC36997

RP23206

632XD903SP

bmse000389

C01424

CCRIS 5523

DSSTox_CID_650

Gallic acid [NF]

HMS1923K07

HMS2091A07

HSDB 2117

(?)-Gallic acid

AC-1206

BBL009937

BC200279

BT000209

CA007911

DNC007143

DTXSID0020650

EBD679760

Jsp002851

NSC674319

NSC755825

OR182652

PS-8710

SBB008781

ST083487

STK298718

3,4,5-Trihydroxybenzoic acid

CHEBI:30778

SpecPlus_000307

Spectrum_000342

UNII-632XD903SP

3,4,5-trihydroxy-Benzoate

4CN-0954

AB1002218

AJ-08037

AK-65266

AN-15162

BSPBio_001668

CCG-38670

DSSTox_GSID_20650

Gallic acid, certified reference material, TraceCERT(R)

KBioGR_002008

KBioSS_000822

NSC 20103

NSC-20103

NSC-36997

SC-46383

ST2404570

BB_SC-2795

BDBM50085536

Benzoic acid,4,5-trihydroxy-

DSSTox_RID_75711

MFCD00002510

SPBio_000617

Spectrum2_000399

Spectrum3_000254

Spectrum4_001544

Spectrum5_000108

WLN: QVR CQ DQ EQ

3,4,5-Trihydroxybenzoic acid, anhydrous

AI3-16412

NSC 674319

NSC-674319

NSC-755825

RTR-020762

TR-020762

3,4,5-trihydroxy-Benzoic acid

3,4,5-Trihydroxybenzoic acid;

AKOS000119625

DivK1c_006403

I14-9302

KBio1_001347

KBio2_000822

KBio2_003390

KBio2_005958

KBio3_001168

Oprea1_087792

Q-201146

3,4,5-Trihydroxybenzoate, X

BRN 2050274

FT-0655615

Z966690556

5-Carboxybenzene-1,2,3-triol

Kyselina 3,4,5-trihydroxybenzoova [Czech]

Tox21_111089

Tox21_202515

138-57-8

149-91-7

F1908-0156

MCULE-1552954312

NCGC00091125-01

NCGC00091125-02

NCGC00091125-03

NCGC00091125-04

NCGC00091125-05

NCGC00091125-07

NCGC00260064-01

AB00052697_03

CAS-149-91-7

EINECS 205-749-9

Benzoic acid, 3,4,5-trihydroxy-

Pharmakon1600-00210369

SDCCGMLS-0066503.P001

SR-05000001537

Tox21_111089_1

Gallic acid, puriss., 98.0%

SBI-0052184.P002

MolPort-000-881-260

SR-05000001537-3

Gallic acid (Monohydrate or Anhydrous) (3,4,5-Trih

3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)

3-10-00-02070 (Beilstein Handbook Reference)

Gallic acid, 97.5-102.5% (titration)

BRD-K77345217-001-01-9

78563C7D-0E2D-4766-A8EA-670A03C78FCF

InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12

The Henry's Law constant for gallic acid is estimated as 8.5X10-20 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that gallic acid will be essentially nonvolatile from water surfaces(2,SRC). Gallic acid's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected(SRC). Gallic acid is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 1.2X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)

The Koc of gallic acid is estimated as approximately 57(SRC), using a measured log Kow of 0.70(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that gallic acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Prof Ref Book. Washington, DC: American Chemical Society (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

HOMOGENTISICACID

Homogentisinate

homogentisate

Homogentisinic acid

Alcapton

IGMNYECMUMZDDF-UHFFFAOYSA-N

Homogentisic acid

Homogentisate acid

OMD

Homogentisic acid, crystalline

Melanic acid

1ajp

HQ9

2,5-Dihydroxyphenylacetate

Homogentisinic acid;Melanic acid.

4aq6

2,5-Dihydroxybenzeneacetic acid

AC1L1A0B

2,5-Dihydroxyphenylacetic acid

2,5-Dihydroxyphenylacetic acid polymer

Benzeneacetic acid,5-dihydroxy-

2,5-Dihydroxy-benzeneacetate

NP8UE6VF08

2,5-dihydroxy-benzeneacetic acid

UNII-NP8UE6VF08

2,5-DIHYDROXYPHENYLACETIC ACID(LACTONE)

X6953

HMDB00130

CTK3J2031

NSC88940

SCHEMBL155333

VZ22772

DB08327

ZINC388428

bmse000200

C00544

Acetic acid,5-dihydroxyphenyl)-

2,5-Dihydroxy-alpha-toluate

2,5-DHPOP

Benzeneacetic acid,2,5-dihydroxy-

ACM451138

AK324218

DTXSID1060005

OR017615

OR183676

CHEBI:44747

2,5-Dihydroxy-a-toluate

2,5-Dihydroxy-alpha-toluic acid

(2,5-Dihydroxyphenyl)acetic acid

NSC 88940

LS-11780

NSC-88940

(2,5-dihydroxyphenyl)-Acetate

CC-07789

ANW-43718

FCH1117442

2,5-Dihydroxy-a-toluic acid

C-04987

MFCD00004324

ST50406743

RT-000174

DB-020087

Benzeneacetic acid, 2,5-dihydroxy-

AKOS004910342

W-109536

(2,5-dihydroxyphenyl)-Acetic acid

BRN 2692860

FT-0610384

2-(2,5-dihydroxyphenyl)acetic acid

2-(3,6-DIHYDROXYPHENYL)ACETIC ACID

Benzeneacetic acid, 3,4-dihydroxy-, homopolymer

2,5-Dihydroxy-.alpha.-toluic acid

(2,5-Dihydroxy-phenyl)-acetic acid

I14-106345

451-13-8

EINECS 207-192-7

71694-00-3

Acetic acid, (2,5-dihydroxyphenyl)-

MolPort-003-936-134

4-10-00-01506 (Beilstein Handbook Reference)

2-(6-Oxidanyl-3-Oxidanylidene-Cyclohexa-1,4-Dien-1-Yl)ethanoic Acid

5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB

InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12

Hydroxybenzenecarboxylic acid

parahydroxybenzoic acid

acidop-idrossibenzoico

Hydroxybenzoic acid

4-Hydroxybenzenecarboxylic acid

FJKROLUGYXJWQN-UHFFFAOYSA-N

4-Hydroxybenzoesaeure

4-Hydroxybenzoicacid

p-carboxyphenol

p-Oxybenzoesaure

p-Salicylicacid

para-Hydroxybenzoic acid

Acetysalicyclic acid impurity A

Acido p-idrossibenzoico

PHBA

Kyselina 4-hydroxybenzoova

p-Hydroxybenzoic acid

p-Salicylate

Paraben-acid

PHB

4-Carboxyphenol

p-hydroxy-Benzoate

para-salicylic acid

3pcc

3pch

4-Hydroxy-benzoesaeure

4-HYDROXYBENZOIC ACID

4-hydroxylbenzoic acid

benzoicacid,4-hydroxy

HYDROXYBENZOIC ACID, PARA

p-Salicyclic Acid

p-Salicylic acid

Para Hydroxy Benzoic Acid

4-hydroxy-benzoicaci

4-hyroxybenzoic acid

p-HBA

4-hydroxy-benzoate

p-hydroxy benzoic acid

p-hydroxy-Benzoic acid

AC1Q73EU

4-HBA

4-hydroxy benzoic acid

4-hydroxy-benzoic acid

4-Hydroxybenzoate, III

4-hydroxybenzoi c acid

4-hydroxyl benzoic acid

benzoicacid,4-hydroxy-

SCHEMBL4110

AC1L18K3

AC1Q1H26

Acido p-idrossibenzoico [Italian]

KSC173K8H

p-Oxybenzoesaure [German]

phenol derivative, 8

ACMC-209sel

Benzoic acid, p-hydroxy

LR-68

NSC4961

PubChem16819

BDBM26194

HMDB00500

JG8Z55Y12H

Kyselina 4-hydroxybenzoova [Czech]

WLN: QVR DQ

AC-008

AM87513

Benzoic acid, 4-hydroxy

BIDD:ER0706

CHEMBL441343

DB04242

NE10208

RP20404

bmse000092

bmse000583

C00156

CCRIS 8812

HSDB 7233

UNII-JG8Z55Y12H

ZINC332752

4-Hydroxybenzoic acid, pharmaceutical secondary standard; traceable to USP

AK106263

BBL011981

BC228180

Benzoic acid, p-hydroxy-

CS-D1180

DNC008509

DTXSID3026647

NSC 4961

NSC-4961

OR034017

OR182934

OR383012

SBB040549

STL138745

UNII-I3P9R8317T component FJKROLUGYXJWQN-UHFFFAOYSA-N

CHEBI:30763

DSSTox_CID_6647

4CN-0919

AB1002080

AJ-19561

AN-16204

ANW-41083

Benzoic acid, 4-hydroxy-

DSSTox_GSID_26647

KB-39154

LS-37525

SC-16333

ST2411467

TRA0058557

BB_NC-2308

DSSTox_RID_78173

MFCD00002547

4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)

AI3-01003

RTR-007731

ST50210584

AKOS000119033

I04-1478

I14-7358

J-660066

Salicylic acid Related Compound A, United States Pharmacopeia (USP) Reference Standard

W-100004

FT-0618695

99-96-7

4-Hydroxybenzoic acid, >=99%, FG

Tox21_202342

Tox21_303301

F2191-0237

Z1259273385

CAS-99-96-7

4-Hydroxybenzoic acid, ReagentPlus(R), >=99%

MCULE-1367764897

NCGC00166040-01

NCGC00166040-02

NCGC00257058-01

NCGC00259891-01

4-Hydroxybenzoic acid, ReagentPlus(R), 99%

EINECS 202-804-9

4-Hydroxybenzoic acid, 98% 250g

4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%

MolPort-000-871-606

44643-EP2281819A1

44643-EP2292619A1

44643-EP2298735A1

44643-EP2305659A1

44643-EP2311809A1

44643-EP2311818A1

AE-848/32195059

114-63-6 (mono-hydrochloride salt)

194587-EP2371808A1

BENZOIC-CARBOXY-13C ACID, 4-HYDROXY- (9CI)

16782-08-4 (mono-potassium salt)

4-Hydroxybenzoic acid, puriss., >=99.0% (T)

46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9

InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10

The Henry's Law constant for 4-hydroxybenzoic acid is estimated as 7.2X10-12 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 1.9X10-7 mm Hg(1), and water solubility, 5000 mg/L(2). This Henry's Law constant indicates that 4-hydroxybenzoic acid is expected to be essentially nonvolatile from water surfaces(3). 4-Hydroxybenzoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). In addition, 4-hydroxybenzoic acid's pKa value of 4.54(4) indicates that it will exist almost entirely as an anion at pH values of 5 to 9 and therefore volatilization from water and moist soil surfaces is not expected to be an important fate process(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5:196-200 (1960) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 377 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970)

Koc values of 142, 20, and 14 were measured according to a modified version of OECD guideline 106 for 4-hydroxybenzoic acid in a podzol (pH=2.8, C organic=4.85%, sand:silt:clay=89.2:8.2:2.6%), alfisol (pH=6.7, C organic=1.25%, sand:silt:clay=69.7:14.4:15.9%), and a sediment (pH=7.1, C organic=1.58%, sand:silt:clay=5.5:58.8:35.7%), respectively(1). According to a classification scheme(2), these Koc values suggest that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil. The pKa of 4-hydroxybenzoic acid is 4.54(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).
Literature: (1) Vonoepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

protocatechuate

Protacatechuic Acid

protocatechuic acid

Protocatechuic acid polymer

Protocatechuic acid, primary pharmaceutical reference standard

Protocatehuic acid

YQUVCSBJEUQKSH-UHFFFAOYSA-N

beta-Resorcylate

b-Resorcylate

Oxidative polymer of protocatechuic acid

1ykp

4fht

AC1Q5TRL

Pyrocatechol-4-carboxylic Acid

3,4-Dihydroxybenzoicacid

Catechol-4-carboxylic Acid

3,4-dihydroxybenzoes

3,4-DIACETOXY-BENZOICACID

3,4-DIHYDROXYBENZOIC ACID

4,5-Dihydroxybenzoic acid

AC1L18F1

AC1Q732Z

KSC486M3D

ACMC-209scu

CHEMBL37537

cid_72

CP0105

SCHEMBL39435

36R5QJ8L4B

CTK3I6631

HMDB01856

N2466

ZINC13246

3,4-Dihydroxybenzoic acid, analytical standard

ACT07872

DB03946

NSC16631

Protocatechuic acid (M1)

Protocatechuic acid, United States Pharmacopeia (USP) Reference Standard

RP21802

3, 4-Dihydroxybenzoic acid

3,4-Dihydroxy Benzoic Acid

3,4-dihydroxy-benzoic acid

3,4-Dihydroxybenzoate, VIII

bmse000328

C00230

CCRIS 6291

HMS2270A17

KUC104409N

UNII-36R5QJ8L4B

4-Carboxy-1,2-dihydroxybenzene

AC-9617

BBL012232

BT000176

CS-6092

DTXSID4021212

HY-N0294

LS-7685

OR021858

OR382759

SBB061371

STL163570

CHEBI:36062

D-3487

DSSTox_CID_1212

M-3133

3,4-dihydroxybenzoic acid (protocatechuic acid)

AB0008267

AB1002236

AJ-08357

AK-47644

ANW-41020

BR-47644

DSSTox_GSID_21212

KB-28323

NSC 16631

NSC-16631

SC-46684

ST2417248

TRA0078616

ACN-S002778

BB_NC-2256

BDBM50100861

DSSTox_RID_76012

MFCD00002509

AM20060767

CCG-207950

DB-021903

KB-234038

RTR-032902

ST50824448

TR-032902

AKOS000119632

I01-2896

BRN 1448841

FT-0600028

KSC-10-128

MLS000737807

SMR000528167

99-50-3

Benzoic acid, 3,4-dihydroxy-

Tox21_200167

CAS-99-50-3

MCULE-8964889860

NCGC00246757-01

NCGC00246757-02

NCGC00257721-01

EINECS 202-760-0

MolPort-000-881-444

3,4-Dihydroxybenzoic acid, 97% 25g

AE-562/40524392

Benzoic acid, 3,4-dihydroxy- (9CI)

3,4-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%

3,4-Dihydroxybenzoic acid, >=97.0% (T)

976C8CCE-B25D-4E0A-9A6F-3CEEA7A6964F

InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11

Benzenetriol

pyrogallol

Pyrogallol polymer

WQGWDDDVZFFDIG-UHFFFAOYSA-N

pyrogallic acid

Piral

Pyro

Pyrogallol, analytical standard

PYROP

fourrine PG

GMN

PYG

Pyrogallol;

Fouramine Brown AP

AC1L1AMQ

AC1Q7AKK

fouramine base ap

PYROGALLOL, ACS

Pyrogallol, ACS reagent

1,3-Trihydroxybenzen

1,3-Trihydroxybenzene

fourrine 85

2,3-Dihydroxyphenol

ACMC-1AG9D

SCHEMBL3532

1,3-Benzenetriol

K567

KSC226I6T

Pyrogallol [NF]

CP0116

NSC5035

Pyrogallol, 98%

01Y4A2QXY0

CTK1C6469

H0854

HSDB 794

P0570

CHEMBL307145

CI Oxidation Base 32

RP19671

STR08708

1,2,3-Trihydroxybenzen

1,2,3-trihydroxybenzene

A15863

C01108

CCRIS 1940

Pyrogallol [NF X]

Pyrogallol, Vetec(TM) reagent grade

UNII-01Y4A2QXY0

ZINC330141

BBL011607

BC202160

DNC011451

DTXSID6025983

LS-1870

NSC 5035

NSC-5035

OR034539

OR261576

SBB060422

STL163335

ZB010488

1,2,3-benzenetriol

Benzene,2,3-trihydroxy-

CHEBI:16164

DSSTox_CID_5983

WLN: QR BQ CQ

4CN-0755

AB1002307

AC-11384

AJ-19292

AK-72995

AN-24124

ANW-38873

BP-12538

BR-72995

CI 76515

DA-40956

DSSTox_GSID_25983

KB-09981

Pyrogallol, ACS reagent, >=99%

SC-26747

ST2412633

TL8005703

1,2,3-TRIHYDROXY-BENZENE

BB_SC-6919

BDBM50031472

DSSTox_RID_77980

MFCD00002192

ZINC00330141

AI3-00709

KB-204606

RTR-027566

ST51046603

TR-027566

1,2,3-Trihydroxybenzene, XIV

AKOS000120163

benzene-1,2,3-triol

I01-4451

Pyrogallol, >=98% (HPLC)

W-104009

BRN 0907431

C.I. Oxidation Base 32

FT-0606230

MLS001066376

Pyrogallol, p.a., ACS reagent

SMR000471842

87-66-1

Tox21_111143

Tox21_202373

1,2,3-Trihydroxybenzen [Czech]

F0001-2163

Pyrogallol, JIS special grade, >=99.0%

C.I. Oxidation Base 32

C.I. 76515

CAS-87-66-1

Pyrogallol, SAJ first grade, >=98.0%

Benzene, 1,2,3-trihydroxy-

MCULE-6282052463

NCGC00091507-01

NCGC00091507-02

NCGC00091507-03

NCGC00259922-01

EINECS 201-762-9

35296-77-6

6328-EP2292597A1

6328-EP2305685A1

6328-EP2305825A1

MolPort-001-786-773

Pyrogallol, purum, >=98.0% (HPLC)

AB-131/40221933

Pyrogallol, ACS, 99.0% min. 10g

4-06-00-07327 (Beilstein Handbook Reference)

2,2',2'-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]

InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9

The Henry's Law constant for pyrogallic acid is estimated as 1.57X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 4.79X10-4 mm Hg(1), and water solubility, 5.07X10+5 mg/L(2). This Henry's Law constant indicates that the neutral species of pyrogallic acid is expected to be essentially nonvolatile from water surfaces(3). The pKa of pyrogallic acid is 9.01(4), indicating that this compound will partially exist in the anion form in the environment, and anions do not volatilize(SRC). Pyrogallic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 260 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961)

Using a structure estimation method based on molecular connectivity indices(1), the Koc of pyrogallic acid can be estimated to be 320(SRC). According to a classification scheme(2), this estimated Koc value suggests that pyrogallic acid is expected to have moderate mobility in soil. The pKa of pyrogallic acid is 9.01(3), indicating that this compound will partially exist in the anion form in the environment and anions do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of April 12, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)