2-Propanoylbenzonitrile
Basic information
- CAS
6955-26-6- Standard SMILES
CCC(=O)c1ccccc1C#N- InChIKey
RHWZMPUGKUQVIH-UHFFFAOYSA-N- Molecular formula
- C10H9NO
- Average molar mass
- 159.18 g/mol
- Monoisotopic mass
- 159.06841391
Names & identifiers
- Preferred name
- 2-Propanoylbenzonitrile
- IUPAC
- 2-propanoylbenzonitrile
- English name
- NSC 21221
- Molecular formula
- C10H9NO
- Molecular weight
- 159.18
Names & synonyms
2-propanoylbenzonitrile6955-26-61-(2-Cyanophenyl)propan-1-one2-propionylbenzonitrileNSC21221starbld0018155SCHEMBL82390822-PROPIONYL BENZONITRILESCHEMBL29777919DTXSID80281299NSC-21221DB-365289
Show more names
NSC 212212-(1-Oxopropyl)benzonitrileBenzonitrile, 2-(1-oxopropyl)-
Database identifiers
- CAS
6955-26-6- PubChem CID
- 228355
- DTXSID
DTXSID80281299
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Melting point
- 45 · 45-48 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
- Boiling point
- 297.9 · 297.9±23.0 °C(Predicted)
- Density
- 1.08 · 1.08
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
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
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
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Related reactions
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Compound notes
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