Basic information
- CAS
67953-06-4- Standard SMILES
Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O- InChIKey
KRKQLIVPQZLAKY-UHFFFAOYSA-N- Molecular formula
- C14H12N2O6S3
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 399.98574963
Names & identifiers
- Preferred name
- 4,7-Benzothiazoledisulfonic acid, 2-(4-aminophenyl)-6-methyl-
- IUPAC
- 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-4,7-disulfonic acid
- English name
- 2-(4-Aminophenyl)-6-methyl-4,7-benzothiazoledisulfonic acid
- Molecular formula
- C14H12N2O6S3
- Molecular weight
- 400.45
Names & synonyms
4,7-Benzothiazoledisulfonic acid, 2-(4-aminophenyl)-6-methyl-2-(4-Aminophenyl)-6-methyl-4,7-benzothiazoledisulfonic acidDTXSID80709124,7-Benzothiazoledisulfonic acid, 2-(p-aminophenyl)-6-methyl-RefChem:96713DTXCID404534167953-06-42-(4-aminophenyl)-6-methyl-1,3-benzothiazole-4,7-disulfonic acidKRKQLIVPQZLAKY-UHFFFAOYSA-N
Database identifiers
- CAS
67953-06-4- PubChem CID
- 106232
- DTXSID
DTXSID8070912- Nikkaji
- J429.693A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 693
Physicochemical properties
- Density
- 1.699 · 1.699±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.662 · -0.662±0.40(predicted)
- EPA Substance Registry System
- 4 · 4,7-Benzothiazoledisulfonic acid, 2-(4-aminophenyl)-6-methyl- (67953-06-4)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4,7-Benzothiazoledisulfonic acid, 2-(4-aminophenyl)-6-methyl-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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