benzoxazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
Basic information
- CAS
70615-15-5- Standard SMILES
Cc1ccc2oc(C)[n+](CCCS(=O)(=O)[O-])c2c1- InChIKey
ZKSJRECMNSQHIZ-UHFFFAOYSA-N- Molecular formula
- C12H15NO4S
- Average molar mass
- 269.32 g/mol
- Monoisotopic mass
- 269.07217913
Names & identifiers
- Preferred name
- benzoxazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
- IUPAC
- 3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
- English name
- 2,5-dimethyl-3-(3-sulphonatopropyl)benzoxazolium
- Molecular formula
- C12H15NO4S
- Molecular weight
- 269.32
Names & synonyms
Benzoxazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt70615-15-5EINECS 274-698-2DTXSID40720732,5-Dimethyl-3-(3-sulfopropyl)benzoxazolium, hydroxide, inner saltRefChem:118697DTXCID7046706XC59HQ2GAM2,5-Dimethyl-3-(3-sulphonatopropyl)benzoxazoliumZKSJRECMNSQHIZ-UHFFFAOYSA-N3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonateNS00061595
Show more names
2,5-Dimethyl-3-(3-sulfonatopropyl)benzoxazol-3-ium
Database identifiers
- CAS
70615-15-5- PubChem CID
- 112427
- DTXSID
DTXSID4072073- UNII
- XC59HQ2GAM
- EC Number
- 274-698-2
- Nikkaji
- J288.737A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- EPA Substance Registry System
- 2 · Benzoxazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt (70615-15-5)
- 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 InformationBenzoxazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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