2-hydroxy-3-phenylpropanenitrile

• ChemBase ID: 796869
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#N)C(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)C#N
• InChI: InChI=1S/C9H9NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9,11H,6H2
• InChIKey: GOOUUOYVIYFDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-phenylpropanenitrile
• IUPAC Traditional name: 2-hydroxy-3-phenylpropanenitrile
• Synonyms: 2-Hydroxy-3-phenylpropanenitrile

Database IDs

• CAS Number: 50353-47-4

CALCULATED PROPERTIES

• Acid pKa: 12.4654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2424457
• LogD (pH = 7.4): 1.242442
• Log P: 1.2424457
• Molar Refractivity: 42.4381 cm^3
• Polarizability: 16.310717 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%