3-{[(4-chlorophenyl)methyl]amino}benzonitrile

• ChemBase ID: 282737
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: N#Cc1cc(NCc2ccc(Cl)cc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClN2/c15-13-6-4-11(5-7-13)10-17-14-3-1-2-12(8-14)9-16/h1-8,17H,10H2
• InChIKey: DUXCUOKODZVGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl]amino}benzonitrile
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl]amino}benzonitrile
• Synonyms: 3-{[(4-chlorophenyl)methyl]amino}benzonitrile

Database IDs

• MDL Number: MFCD11144697
• PubChem SID: 180668268
• PubChem CID: 28456479

CALCULATED PROPERTIES

• Acid pKa: 19.725555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.629884
• LogD (pH = 7.4): 3.6306283
• Log P: 3.630638
• Molar Refractivity: 71.3908 cm^3
• Polarizability: 26.59295 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.937

Product Information

• Purity: 95%