2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl)-1-ethanone
Basic information
- CAS
114444-10-9- Standard SMILES
N#CC(C(=O)c1cccnc1)c1cccc(Cl)c1- InChIKey
NKCUVXMEZYNGKA-UHFFFAOYSA-N- Molecular formula
- C14H9ClN2O
- Average molar mass
- 256.68 g/mol
- Monoisotopic mass
- 256.0403406
Names & identifiers
- Preferred name
- 2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl)-1-ethanone
- IUPAC
- 2-(3-chlorophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile
- English name
- 2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl)-1-ethanone
- Molecular formula
- C14H9ClN2O
- Molecular weight
- 256.69
Names & synonyms
114444-10-92-(3-CHLOROPHENYL)-2-CYANO-1-(3-PYRIDINYL)-1-ETHANONE2-(3-Chlorophenyl)-3-oxo-3-(pyridin-3-yl)propanenitrile2-(3-chlorophenyl)-3-oxo-3-pyridin-3-ylpropanenitrile3-Pyridinepropanenitrile, alpha-(3-chlorophenyl)-beta-oxo-starbld0018831DTXSID90655866DB-301764α-(3-Chlorophenyl)-β-oxo-3-pyridinepropanenitrile3-Pyridinepropanenitrile, α-(3-chlorophenyl)-β-oxo-
Database identifiers
- CAS
114444-10-9- PubChem CID
- 43333952
- DTXSID
DTXSID90655866
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 349
Physicochemical properties
- Melting point
- 177 · 177-178°C
- Boiling point
- 436.8 · 436.8±40.0 °C(Predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Predicted)
- solubility
- Dichloromethane, Methanol
- form
- Solid
- pka
- 4.84 · 4.84±0.10(Predicted)
- color
- Yellow
Chemistry & industry
Applications
Uses2-(3-Chlorophenyl)-2-cyano-1-(3-pyridinyl)-1-ethanone (cas# 114444-10-9) is a compound useful in organic synthesis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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