Benzothiazole-2-sulfonic acid
Basic information
- CAS
941-57-1- Standard SMILES
O=S(=O)(O)c1nc2ccccc2s1- InChIKey
ZCXGMSGCBDSEOY-UHFFFAOYSA-N- Molecular formula
- C7H5NO3S2
- Average molar mass
- 215.3 g/mol
- Monoisotopic mass
- 214.97108537
Overview
2-benzothiazolsulfonic acid is a member of benzothiazoles.
Names & identifiers
- Preferred name
- Benzothiazole-2-sulfonic acid
- IUPAC
- 1,3-benzothiazole-2-sulfonic acid
- English name
- 2-Benzothiazolesulfonicacid(6CI,7CI,8CI,9CI)
- Molecular formula
- C7H5NO3S2
- Molecular weight
- 215.25
Names & synonyms
941-57-1Benzothiazole-2-sulfonic acidDTXSID80240528RefChem:566292DTXCID101630191,3-Benzothiazole-2-sulfonic acid2-Benzothiazolesulfonic acidbenzo[d]thiazole-2-sulfonic acid2-Benzothiazolesulfonicacid(6Ci,7Ci,8Ci,9Ci)2-Benzothiazolsulfonic acidstarbld0003839benzthiazoline sulfonic acid
Show more names
2-SulfobenzothiazoleBenzo[d]thiazol-2-sulfonic acidBenzothiazole-2-sulfonic acid in water1,3-Benzothiazole-2-sulfonic Acid DISCONTINUED. Please see B193965
SCHEMBL329577SCHEMBL329578CHEMBL4787785SCHEMBL31463118CHEBI:1909651,3-benzothiazole-2-sulonic acidAAA94157AKOS000313321
Database identifiers
- CAS
941-57-1- PubChem CID
- 30647
- DTXSID
DTXSID80240528- ChEMBL
CHEMBL4787785- ChEBI
CHEBI:190965- EC Number
- 825-261-5
- Nikkaji
- J323.207G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 285
Experimental & physicochemical properties
PolymersRubber
Physicochemical properties
- Density
- 1.668 · 1.668±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, sealed storage, away from moisture
- pka
- -3.52 · -3.52±0.40(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H335-H315-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 (66.7%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H318-H335-H315-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310
Chemistry & industry
Additional notes
DefinitionChEBI: 2-benzothiazolsulfonic acid is a member of benzothiazoles.
Suppliers
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Related reactions
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Compound notes
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