2-(4-chlorophenyl)butanenitrile

• ChemBase ID: 240328
• Molecular Formular: C10H10ClN
• Molecular Mass: 179.6461
• Monoisotopic Mass: 179.05017701
• SMILES: N#CC(c1ccc(cc1)Cl)CC
• Canonical SMILES: CCC(c1ccc(cc1)Cl)C#N
• InChI: InChI=1S/C10H10ClN/c1-2-8(7-12)9-3-5-10(11)6-4-9/h3-6,8H,2H2,1H3
• InChIKey: CPOQXAYHQYYHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)butanenitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)butanenitrile
• Synonyms: 2-(4-chlorophenyl)butanenitrile

Database IDs

• MDL Number: MFCD11592202
• PubChem SID: 164296238
• PubChem CID: 11435291

CALCULATED PROPERTIES

• Acid pKa: 15.048699
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2605426
• LogD (pH = 7.4): 3.2605426
• Log P: 3.2605426
• Molar Refractivity: 50.3252 cm^3
• Polarizability: 19.390547 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.115

Product Information

• Purity: 95%