3,3-Dimethyl-2-phenylbutanenitrile
Basic information
- CAS
104330-13-4- Standard SMILES
CC(C)(C)C(C#N)c1ccccc1- InChIKey
NKSWQURKSGWQEL-UHFFFAOYSA-N- Molecular formula
- C12H15N
- Average molar mass
- 173.25 g/mol
- Monoisotopic mass
- 173.12044948
Names & identifiers
- Preferred name
- 3,3-Dimethyl-2-phenylbutanenitrile
- IUPAC
- 3,3-dimethyl-2-phenylbutanenitrile
Names & synonyms
3,3-dimethyl-2-phenylbutanenitrile104330-13-4RefChem:485520665-834-5MFCD000198023,3-dimethyl-2-phenyl-butanenitrileSCHEMBL6230767AKOS024324052CS-0236675E87587EN300-1722363F654294
Database identifiers
- CAS
104330-13-4- PubChem CID
- 4144271
- EC Number
- 665-834-5
- Nikkaji
- J2.718.612B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 197
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
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (97.4%)
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Related reactions
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Compound notes
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