alpha-(1-Oxopropyl)benzeneacetonitrile
Basic information
- CAS
6277-02-7- Standard SMILES
CCC(=O)C(C#N)c1ccccc1- InChIKey
CDTCQMCSOFAGDD-UHFFFAOYSA-N- Molecular formula
- C11H11NO
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.08406397
Names & identifiers
- Preferred name
- alpha-(1-Oxopropyl)benzeneacetonitrile
- IUPAC
- 3-oxo-2-phenylpentanenitrile
- English name
- 2-Phenyl-3-oxopentanenitrile
- Molecular formula
- C11H11NO
- Molecular weight
- 173.21
Names & synonyms
6277-02-7alpha-(1-Oxopropyl)benzeneacetonitrileRefChem:10764083-oxo-2-phenylpentanenitrile2-Phenyl-3-oxopentanenitrileUSAF EL-86Valeronitrile, 3-oxo-2-phenyl-1-Cyano-1-phenyl-2-butanone2-Butanone, 1-cyano-1-phenyl-Benzeneacetonitrile, alpha-(1-oxopropyl)-a-(1-Oxopropyl)benzeneacetonitrileMFCD01570061
Show more names
3-Oxo-2-phenylvaleronitrileα-(1-Oxopropyl)benzeneacetonitrileBenzeneacetonitrile, α-(1-oxopropyl)-
NSC-359112-Oxo-2-phenylvaleronitrile3-oxo-2-phenyl-pentanenitrileNSC359111-Fenyl-1-kyan-2-butanon [Czech]NSC 35911BRN 26929703-Oxo-2-valeronitrile
Database identifiers
- CAS
6277-02-7- PubChem CID
- 97763
- UNII
- B7N6YS9BPA
- EC Number
- 191-971-0
- Nikkaji
- J49.629D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 219
Physicochemical properties
- storage temp.
- Store at Room Tem.
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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