Basic information
- CAS
21953-95-7- Standard SMILES
CC(=O)C(CC#N)c1ccccc1- InChIKey
JJJRQDLYKDBUMU-UHFFFAOYSA-N- Molecular formula
- C11H11NO
- Average molar mass
- 173.21 g/mol
- Monoisotopic mass
- 173.08406397
Names & identifiers
- Preferred name
- 4-Oxo-3-phenylpentanenitrile
- IUPAC
- 4-oxo-3-phenylpentanenitrile
- English name
- 4-Oxo-3-phenyl-pentanenitrile
- Molecular formula
- C11H11NO
- Molecular weight
- 173.21114
Names & synonyms
4-oxo-3-phenylpentanenitrile21953-95-7DTXSID10397852RefChem:295236DTXCID403487114-keto-3-phenyl-valeronitrileAKOS0062747744-Oxo-3-phenyl-pentanenitrile3-phenyl-4-oxopentane-1-nitrileBenzenepropanenitrile, β-acetyl-
Database identifiers
- CAS
21953-95-7- PubChem CID
- 3901248
- DTXSID
DTXSID10397852- Nikkaji
- J672.973H
Properties
Computed structural properties
- XLogP
- 1.3
- 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
- Melting point
- 94.5 · 94.5-95.5 °C
- Boiling point
- 318.4 · 318.4±30.0 °C(Predicted)
- Density
- 1.062 · 1.062±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
上海林栎生物科技有限公司13761635123 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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