3-hydroxy-2-phenylprop-2-enenitrile

• ChemBase ID: 86471
• Molecular Formular: C9H7NO
• Molecular Mass: 145.15798
• Monoisotopic Mass: 145.05276385
• SMILES: N#C/C(=C/O)/c1ccccc1
• Canonical SMILES: O/C=C(\c1ccccc1)/C#N
• InChI: InChI=1S/C9H7NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,7,11H
• InChIKey: GQNBRISQKUALEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-phenylprop-2-enenitrile
• IUPAC Traditional name: 3-hydroxy-2-phenylprop-2-enenitrile
• Synonyms: 3-hydroxy-2-phenylacrylonitrile

Database IDs

• CAS Number: 5841-70-3
• MDL Number: MFCD00137446
• PubChem SID: 162073587
• PubChem CID: 22796321

CALCULATED PROPERTIES

• Acid pKa: 7.7979856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8330575
• LogD (pH = 7.4): 1.6891744
• Log P: 1.8352381
• Molar Refractivity: 42.7005 cm^3
• Polarizability: 16.136024 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true