2-{4-[(4-chlorophenyl)methoxy]phenyl}acetonitrile

• ChemBase ID: 79061
• Molecular Formular: C15H12ClNO
• Molecular Mass: 257.71488
• Monoisotopic Mass: 257.06074169
• SMILES: N#CCc1ccc(cc1)OCc1ccc(cc1)Cl
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClNO/c16-14-5-1-13(2-6-14)11-18-15-7-3-12(4-8-15)9-10-17/h1-8H,9,11H2
• InChIKey: MZNIAPBSYKIHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-chlorophenyl)methoxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(4-chlorophenyl)methoxy]phenyl}acetonitrile
• Synonyms: 2-{4-[(4-chlorobenzyl)oxy]phenyl}acetonitrile

Database IDs

• CAS Number: 175135-36-1
• MDL Number: MFCD00067743
• PubChem SID: 162043824
• PubChem CID: 2774649

CALCULATED PROPERTIES

• Acid pKa: 14.222433
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8397894
• LogD (pH = 7.4): 3.8397894
• Log P: 3.8397894
• Molar Refractivity: 72.2255 cm^3
• Polarizability: 27.81523 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true