3-phenylprop-2-enoyl cyanide

• ChemBase ID: 78518
• Molecular Formular: C10H7NO
• Molecular Mass: 157.16868
• Monoisotopic Mass: 157.05276385
• SMILES: O=C(/C=C/c1ccccc1)C#N
• Canonical SMILES: N#CC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C10H7NO/c11-8-10(12)7-6-9-4-2-1-3-5-9/h1-7H
• InChIKey: DJVVSPHTLWSOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-enoyl cyanide
• IUPAC Traditional name: 3-phenylprop-2-enoyl cyanide
• Synonyms: (2E)-3-Phenylprop-2-enoyl cyanide; (3E)-2-Oxo-4-phenylbut-3-enenitrile

Database IDs

• CAS Number: 60299-77-6
• MDL Number: MFCD08056217
• PubChem SID: 162043284
• PubChem CID: 10866590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6499214
• LogD (pH = 7.4): 2.6499214
• Log P: 2.6499214
• Molar Refractivity: 47.3852 cm^3
• Polarizability: 17.440395 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Flammable