2-chloro-3-phenylpropanenitrile

• ChemBase ID: 229399
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: N#CC(Cc1ccccc1)Cl
• Canonical SMILES: ClC(Cc1ccccc1)C#N
• InChI: InChI=1S/C9H8ClN/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9H,6H2
• InChIKey: ZUPBNBYEVVGQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-phenylpropanenitrile
• IUPAC Traditional name: 2-chloro-3-phenylpropanenitrile
• Synonyms: 2-Chloro-3-phenyl-propionitrile

Database IDs

• CAS Number: 17849-62-6
• MDL Number: MFCD00995426
• PubChem SID: 164285309
• PubChem CID: 255272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5970376
• LogD (pH = 7.4): 2.5970376
• Log P: 2.5970376
• Molar Refractivity: 45.4891 cm^3
• Polarizability: 17.512506 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%