Results for:
PubChem ID: 17520

1,2-benzothiazol-3-one

Compound Details

Synonymous names
1,2-Benzisothiazol-3(2H)-one
2634-33-5
1,2-Benzisothiazolin-3-one
1,2-benzothiazol-3-one
benzisothiazolone
Benzo[d]isothiazol-3(2H)-one
Benzo[d]isothiazol-3-one
1,2-Benzisothiazoline-3-one
Proxel
benzoisothiazol-3-one
Proxel PL
Benzo[d]isothiazol-3-ol
1,2-BENZISOTHIAZOL-3-ONE
2,3-dihydro-1,2-benzothiazol-3-one
Benzisothiazolin-3-one
1,2-benzoisothiazolin-3-one
Nipacide BIT
Proxel AB
3-Hydroxy-1,2-benzisothiazole
C7H5NOS
Proxel XL 2
1,2-Benzisothiazolone
1,2-benzisothiazolinone
1,2-Benzoisothiazol-3-one
IPX
CHEBI:167099
HRA0F1A4R3
1,2-Benzoisothiazoline-3-one
DTXSID5032523
Benzoisothiazol-3-one-13C6
1329616-16-1
2,3-dihydro-3-oxo-1,2-benzisothiazole
MLS-0254244.0001
Benzo(d)isothiazol-3(2H)-one
Caswell No. 079A
Caswell No. 513A
Benzocil
Acticide BIT
Canguard BIT
Denicide BIT
Proxel BD
Proxel CF
Proxel TN
Proxel XL
Proxel BDN
Proxel GXL
Proxel Ultra 5
San-aibac AP
Proxel LV-S
Proxel Press Paste
Apizas AP-DS
Acticide BW 20
Bestcide 200K
Nipacide BIT 20
Parmetol B 70
Parmetol D 11
Proxel GXL(S)
Proxel HL 2
Nuosept 485
Nuosept 491
Nuosept 495
Topcide 600
XBINX
CCRIS 6369
Denicide BIT 20N
Koralone B 119
Nipacide BIT 10W
Preventol BIT 20D
Proxel BD 20
Proxel Press Paste D
Troysan 1050
Bioban BIT 20DPG
benzisothiazoline-3-one
Canguard BIT 20DPG
EINECS 220-120-9
SD 202 (bactericide)
UNII-HRA0F1A4R3
Canguard Ultra BIT 20LE
EPA Pesticide Chemical Code 098901
BIT 10W
BIT 20
2-Thiobenzimide
2,3-Dihydrobenzisothiazol-3-one
SD 202
40991-37-5
ORISTAR BIT
1,2-BENZISOTHAZOL-3(2H)-ONE
1,2-Benzothiazolinone
Benzisothiazolone (BIT)
Epitope ID:115004
Benzisothiazol-3(2H)-one
Benzo(D) Isothiazol-3-one
SCHEMBL26078
cid_17520
MLS000771034
REGID_for_CID_17520
CHEMBL297304
SCHEMBL5586024
DTXCID3012523
BDBM46658
HSDB 8271
BENZISOTHIAZOLINONE [INCI]
HMS1755P21
HMS2706H20
Tox21_300489
MFCD00044001
1, 2-BENZISOTHIAZOLIN-3-ONE
AKOS001062434
AKOS030227972
AC-2653
CS-W018117
FS-3163
HY-W017401
MCULE-3257757873
1,2-Benzisothiazol-3(2H)-one, 97%
NCGC00164206-01
NCGC00248077-01
NCGC00254467-01
PD168615
SMR000344133
US9011882, Table 1, Compound 20
CAS-2634-33-5
BENZISOTHIAZOL-3(2H)-ONE, 1,2-
DB-027306
AM20060449
B2430
NS00000271
EN300-17679
A818398
AE-562/40151878
Q411746
1,2-Benzisothiazol-3(2H)-one, analytical standard
W-107178
Z56983154
F0288-0100
1,2-Benzisothiazol-3(2H)-one; Benzisothiazolin-3-one; Proxan; Proxel; Proxel XL; Proxil
InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9
Microorganism:

Yes

IUPAC name1,2-benzothiazol-3-one
SMILESC1=CC=C2C(=C1)C(=O)NS2
InchiInChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
FormulaC7H5NOS
PubChem ID17520
Molweight151.19
LogP1.3
Atoms10
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids sulfur compounds heterocyclic compounds isothiazolinones nitrogen compounds
CHEBI-ID167099
Supernatural-IDSN0069868

mVOC Specific Details

Boiling Point
DegreeReference
327.6 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
Volatilization
The Henry's Law constant for 1,2-benzisothiazoline-3-one is estimated as 5X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 2.78X10-6 mm Hg(1), and water solubility, 1100 mg/L(1). This Henry's Law constant indicates that 1,2-benzisothiazoline-3-one is expected to be essentially nonvolatile from water surfaces(2). 1,2-Benzisothiazoline-3-one's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 1,2-benzisothiazoline-3-one is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) European Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,2-benzisothiazoline-3-one can be estimated to be 34(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-benzisothiazoline-3-one is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 21, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.78X10-6 mm Hg at 25 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
MS-Links
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Athens_Univ-AU286201
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Massbank Spectrum MSBNK-UFZ-WANA0200237762PH
Massbank Spectrum MSBNK-UFZ-WANA020025AF82PH

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus AmyloliquefaciensAgriculture University of Nanjing, ChinaTahir et al. 2017
ProkaryotaBacillus AtrophaeusAgriculture University of Nanjing, ChinaTahir et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
ProkaryotaBacillus AtrophaeusLBSPME-GC-MSno