Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
Basic information
- CAS
6112-39-6- Standard SMILES
C[n+]1csc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
VSLLSCGWLKZXJL-UHFFFAOYSA-M- Molecular formula
- C8H8NS.C7H7O3S
- Average molar mass
- 321.4 g/mol
- Monoisotopic mass
- 321.04933569
Names & identifiers
- Preferred name
- Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)
- IUPAC
- 4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium
- English name
- 3-methylbenzothiazolium toluene-4-sulphonate
- Molecular formula
- C15H15NO3S2
- Molecular weight
- 321.4145
Names & synonyms
6112-39-6Benzothiazolium, 3-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)3-Methylbenzothiazolium-p-toluene sulfonateEINECS 228-075-73-Methylbenzenethiazolium 4-methylbenzenesulfonateBENZOTHIAZOLIUM, 3-METHYL-, p-TOLUENESULFONATEDTXSID6064117Benzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1)RefChem:118655DTXCID30429703-Methylbenzothiazolium toluene-4-sulphonate4-methylbenzenesulfonate;3-methyl-1,3-benzothiazol-3-ium
Show more names
3-Methylbenzo[d]thiazolium tosylate3-methyl-benzothiazoliu p-toluenesulfonate3-Methylbenzo[d]thiazol-3-iuM 4-Methylbenzenesulfonate3-methyl-Benzothiazolium 4-methylbenzenesulfonate (1:1)
SCHEMBL5176140VSLLSCGWLKZXJL-UHFFFAOYSA-MDB-241167NS000811053-Methyl-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
Database identifiers
- CAS
6112-39-6- PubChem CID
- 22489
- DTXSID
DTXSID6064117- EC Number
- 228-075-7
Properties
Computed structural properties
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- EPA Substance Registry System
- 3 · Benzothiazolium, 3-methyl-, salt with 4-methylbenzenesulfonic acid (1:1) (6112-39-6)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzothiazolium, 3-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzothiazolium, 3-methyl-, 4-methylbenzenesulfonate (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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