4-chloro-2-phenylbutanenitrile

• ChemBase ID: 797380
• Molecular Formular: C10H10ClN
• Molecular Mass: 179.6461
• Monoisotopic Mass: 179.05017701
• SMILES: C(#N)C(CCCl)c1ccccc1
• Canonical SMILES: ClCCC(c1ccccc1)C#N
• InChI: InChI=1S/C10H10ClN/c11-7-6-10(8-12)9-4-2-1-3-5-9/h1-5,10H,6-7H2
• InChIKey: QATMNEWCJVVAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenylbutanenitrile
• IUPAC Traditional name: 4-chloro-2-phenylbutanenitrile
• Synonyms: 4-Chloro-2-phenylbutanenitrile

Database IDs

• CAS Number: 93273-13-3

CALCULATED PROPERTIES

• Acid pKa: 14.061289
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5744112
• LogD (pH = 7.4): 2.5744112
• Log P: 2.5744112
• Molar Refractivity: 50.5001 cm^3
• Polarizability: 19.345232 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%