Phenyl cyanoacetate
Basic information
- CAS
6131-48-2- Standard SMILES
N#CCC(=O)Oc1ccccc1- InChIKey
SEHASSDIPXUUSI-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767847
Names & identifiers
- Preferred name
- Phenyl cyanoacetate
- IUPAC
- phenyl 2-cyanoacetate
- English name
- phenyl cyanoacetate
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
Phenyl cyanoacetatephenyl 2-cyanoacetate6131-48-2phenylcyanoacetateEINECS 228-102-2SCHEMBL2785387DTXSID00976796SEHASSDIPXUUSI-UHFFFAOYSA-NNS00046043Cyanoacetic acid phenyl ester
Database identifiers
- CAS
6131-48-2- PubChem CID
- 80213
- DTXSID
DTXSID00976796- EC Number
- 228-102-2
- Nikkaji
- J227.312H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Melting point
- 41 °C · 41 °C
- Boiling point
- 162 °C · 162 °C(Press: 12 Torr)
- Density
- 1.176 · 1.176±0.06 g/cm3(Predicted)
- pka
- 1.01 · 1.01±0.10(Predicted)
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Related reactions
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Compound notes
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