Results for:
chemical Classification: isothiazoles

1,2-benzothiazol-3-one

Compound Details

Synonymous names
benzisothiazolone
Benzocil
DMSMPAJRVJJAGA-UHFFFAOYSA-N
Proxel
XBINX
Acticide BIT
Canguard BIT
Denicide BIT
IPX
Nipacide BIT
benzisothiazoline-3-one
Proxel AB
Proxel BD
Proxel BDN
Proxel CF
Proxel GXL
Proxel PL
Proxel Press Paste
Proxel TN
AC1Q6DWD
Benzisothiazolin-3-one
benzoisothiazol-3-one
C7H5NOS
Apizas AP-DS
San-aibac AP
1,2-Benzisothiazolone
1,2-Benzothiazolinone
AC1L2A5K
AC1Q6H1E
Proxel LV-S
Proxel Press Paste D
Canguard BIT 20DPG
HRA0F1A4R3
Proxel Ultra 5
Bestcide 200K
Bioban BIT 20DPG
BIT 10W
Denicide BIT 20N
KSC201Q7J
Nipacide BIT 10W
Preventol BIT 20D
Proxel HL 2
Proxel XL 2
Acticide BW 20
BIT 20
Canguard Ultra BIT 20LE
Nipacide BIT 20
Nuosept 485
Nuosept 491
Nuosept 495
Proxel GXL(S)
PubChem15685
SCHEMBL26078
Topcide 600
UNII-HRA0F1A4R3
B2430
BDBM46658
CTK1A1874
Parmetol B 70
Parmetol D 11
Proxel BD 20
ACMC-209u7v
Benzo[d]isothiazol-3-ol
Benzo[d]isothiazol-3-one
CHEMBL297304
NE11261
SD 202
Troysan 1050
2,3-Dihydrobenzisothiazol-3-one
B66088
CCRIS 6369
HMS1755P21
HMS2706H20
HSDB 8271
Koralone B 119
1,2-BIT
3-Hydroxy-1,2-benzisothiazole
AC-2653
BC210059
Benzisothiazol-3(2H)-one
DTXSID5032523
FS-3163
HE000966
HE264717
Jsp005181
SCHEMBL5586024
1,2-Benzisothiazoline-3-one
1,2-benzoisothiazolin-3-one
1,2-Benzoisothiazoline-3-one
A818398
M-4954
ZINC2581983
1,2-benzisothiazole-3-one
1,2-Benzisothiazolin-3-one
1,2-Benzoisothiazol-3-one
AB0008332
AB1001358
AJ-43052
AK-46705
AN-13744
ANW-43433
BR-46705
Caswell No. 079A
Caswell No. 513A
cid_17520
DSSTox_GSID_32523
LS-33607
SC-15324
TL8002104
1,2-BENZISOTHIAZOL-3-ONE
CHEBI:167099
DSSTox_CID_12523
DSSTox_RID_78967
MFCD00044001
1,2-benzothiazol-3-one
AM20060449
DB-027306
ST51051514
AKOS001062434
AKOS030227972
EPA Pesticide Chemical Code 098901
Epitope ID:115004
I01-0074
SD 202 (bactericide)
W-107178
Z56983154
MLS000771034
REGID_for_CID_17520
SMR000344133
Benzo[d]isothiazol-3(2H)-one
EN300-17679
Tox21_300489
F0288-0100
2634-33-5
MCULE-3257757873
NCGC00164206-01
NCGC00248077-01
NCGC00254467-01
1,2-Benzisothiazol-3(2H)-one
1,2-benzoisothiazol-3(2H)-one
EINECS 220-120-9
1,2-BENZISOTHAZOL-3(2H)-ONE
40991-37-5
54392-14-2
75037-67-1
CAS-2634-33-5
1,2-Benzisothiazol-3(2H)-one, analytical standard
101964-01-6
2,3-dihydro-3-oxo-1,2-benzisothiazole
552320-00-0
919284-21-2
2,3-dihydro-1,2-benzothiazol-3-one
MolPort-000-002-044
MolPort-023-219-636
1094749-54-8
AE-562/40151878
MLS-0254244.0001
1,2-Benzisothiazol-3(2H)-one, 97%
InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9
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
Molweight151.18
LogP1.36
Atoms15
Bonds16
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds benzenoids lactames thiazoles isothiazoles ketones nitrogen containing compounds

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2017
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2030
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno