Basic information
- CAS
73747-26-9- Standard SMILES
CC(=O)C(C#N)(Cc1ccccc1)c1ccccc1- InChIKey
NJQKSQKWNYLCIL-UHFFFAOYSA-N- Molecular formula
- C17H15NO
- Average molar mass
- 249.31 g/mol
- Monoisotopic mass
- 249.1153641
Names & identifiers
- Preferred name
- 2-Benzyl-3-oxo-2-phenylbutyronitrile
- IUPAC
- 2-benzyl-3-oxo-2-phenylbutanenitrile
- English name
- 2-BENZYL-3-OXO-2-PHENYLBUTYRONITRILE
- Molecular formula
- C17H15NO
- Molecular weight
- 249.31
Names & synonyms
2-Benzyl-3-oxo-2-phenylbutyronitrileRefChem:465649654-234-92-benzyl-3-oxo-2-phenylbutanenitrile73747-26-9Benzenepropanenitrile, a-acetyl-a-phenyl-2-Acetyl-2,3-diphenylpropionitrilePropionitrile, 2-acetyl-2,3-diphenyl-BUTYRONITRILE, 2-BENZYL-3-OXO-2-PHENYL-DTXSID10994628AKOS0151465392-Benzyl-3-Oxo-2-phenyl-Mutyronitrile
Show more names
Benzenepropanenitrile, α-acetyl-α-phenyl-
Database identifiers
- CAS
73747-26-9- PubChem CID
- 52345
- DTXSID
DTXSID10994628- EC Number
- 654-234-9
- Nikkaji
- J67.418D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Boiling point
- 352.7 · 352.7±37.0 °C(Predicted)
- Density
- 1.113 · 1.113±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-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, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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