1,2-Benzisothiazole-3-carboxylic acid

HCID 94512

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Basic information

CAS: 40991-34-2
Standard SMILES: O=C(O)c1nsc2ccccc12
InChIKey: KTORKRBAIRTBCP-UHFFFAOYSA-N
Molecular formula: C8H5NO2S
Average molar mass: 179.2 g/mol
Monoisotopic mass: 179.0040994

Names & identifiers

Preferred name: 1,2-Benzisothiazole-3-carboxylic acid
IUPAC: 1,2-benzothiazole-3-carboxylic acid
English name: 1,2-BENZISOTHIAZOLE-3-CARBOXYLIC ACID
Molecular formula: C8H5NO2S
Molecular weight: 179.2

Names & synonyms

40991-34-21,2-Benzisothiazole-3-carboxylic acidAcido 3-benzisotiazolcarbossilicBRN 0136252Acido 3-benzisotiazolcarbossilic [Italian]DTXSID101939922-27-00-00378 (Beilstein Handbook Reference)RefChem:71680DTXCID501164831,2-benzothiazole-3-carboxylic acidBENZO[D]ISOTHIAZOLE-3-CARBOXYLIC ACIDbenzisothiazole-3-carboxylic acid

Show more names

3-Carboxy-1,2-benzisothiazoleBENZISOTHIAZOLE-3-CARBOXYLICACID1,2-BENZOISOTHIAZOLE-3-CARBOXYLIC ACID1,2-benzothiazole-3-carboxylic acid - [B86713]

MFCD01658903SCHEMBL260433AB09662EN300-160657F8886-2549benzo(d)isothiazole-3-carboxylic acid1,2-BENZISOTHIAZOLE-3-CARBOXYLICACIDChemDiv3_012970

Database identifiers

CAS: 40991-34-2
PubChem CID: 94512
DTXSID: DTXSID10193992
EC Number: 829-874-9
Nikkaji: J124.214H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 197

Physicochemical properties

Boiling point: 279.7 · 279.7±23.0 °C(Predicted)
Density: 1.508 · 1.508±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 0.95 · 0.95±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C8H5NO2S/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
InChIKey: KTORKRBAIRTBCP-UHFFFAOYSA-N
SMILES: S1C2=C(C=CC=C2)C(C(O)=O)=N1
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xn
Risk Statements: 22 · 22

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

risk_code: 22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Hazard statements: H302-H315-H319-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P