1-Cyano-2,2-dimethylpropyl benzenesulfonate
Basic information
- CAS
28695-57-0- Standard SMILES
CC(C)(C)C(C#N)OS(=O)(=O)c1ccccc1- InChIKey
UNQLWMJMFDTPOL-UHFFFAOYSA-N- Molecular formula
- C12H15NO3S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.07726451
Names & identifiers
- Preferred name
- 1-Cyano-2,2-dimethylpropyl benzenesulfonate
- IUPAC
- (1-cyano-2,2-dimethylpropyl) benzenesulfonate
- English name
- 1-Cyano-2,2-dimethylpropyl benzenesulfonate
- Molecular formula
- C12H15NO3S
- Molecular weight
- 253.32
Names & synonyms
1-Cyano-2,2-dimethylpropyl benzenesulfonateRefChem:43152328695-57-0668-493-0AKOS024337117Butanenitrile, 3,3-dimethyl-2-[(phenylsulfonyl)oxy]-
Database identifiers
- CAS
28695-57-0- PubChem CID
- 3310313
- EC Number
- 668-493-0
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 388
Physicochemical properties
- Boiling point
- 394.3 · 394.3±15.0 °C(Predicted)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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