2-(4-chlorophenyl)hexanenitrile

• ChemBase ID: 813315
• Molecular Formular: C12H14ClN
• Molecular Mass: 207.69926
• Monoisotopic Mass: 207.08147713
• SMILES: C(#N)C(CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC(c1ccc(cc1)Cl)C#N
• InChI: InChI=1S/C12H14ClN/c1-2-3-4-11(9-14)10-5-7-12(13)8-6-10/h5-8,11H,2-4H2,1H3
• InChIKey: KENWYAZHACTWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)hexanenitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)hexanenitrile
• Synonyms: 2-(4-CHLOROPHENYL)-HEXANENITRILE

Database IDs

• CAS Number: 2124-74-5

CALCULATED PROPERTIES

• Acid pKa: 14.8653555
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.14968
• LogD (pH = 7.4): 4.14968
• Log P: 4.14968
• Molar Refractivity: 59.5272 cm^3
• Polarizability: 23.07516 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%