1,3-Benzothiazole-6-sulfonic acid

HCID 14397824CAS 145708-16-3

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Basic information

Standard SMILES: O=S(=O)(O)c1ccc2ncsc2c1
InChIKey: UGDMYHVETQRVGB-UHFFFAOYSA-N
Molecular formula: C7H5NO3S2
Average molar mass: 215.3 g/mol
Monoisotopic mass: 214.97108502

Names & identifiers

Preferred name: 1,3-Benzothiazole-6-sulfonic acid
IUPAC: 1,3-benzothiazole-6-sulfonic acid
English name: benzo[d]thiazole-6-sulfonic acid
Molecular formula: C7H5NO3S2
Molecular weight: 215.25

Names & synonyms

145708-16-31,3-Benzothiazole-6-sulfonic acidDTXSID20559803RefChem:217983DTXCID50510583847-472-1Benzo[d]thiazole-6-sulfonic acid6-Benzothiazolesulfonic acidBenzo[d]thiazole-6-sulfonicacidMFCD18451885benzothiazole-6-sulfonic acidSCHEMBL755135

Show more names

1,3-benzothiazole-6-sulfonicaci

benzothiazoline-6-sulfonic acidSCHEMBL1144922UGDMYHVETQRVGB-UHFFFAOYSA-NVFA70816AKOS016846108BS-15799D82668EN300-7501641

Database identifiers

CAS: 145708-16-3
PubChem CID: 14397824
DTXSID: DTXSID20559803
EC Number: 847-472-1

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 285

Physicochemical properties

Density: 1.668 · 1.668±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: -0.13 · -0.13±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.