2-(benzylamino)-4-chlorobenzonitrile

• ChemBase ID: 270525
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: c1(c(C#N)ccc(c1)Cl)NCc1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1NCc1ccccc1)Cl
• InChI: InChI=1S/C14H11ClN2/c15-13-7-6-12(9-16)14(8-13)17-10-11-4-2-1-3-5-11/h1-8,17H,10H2
• InChIKey: PIAZBFBIMPNJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-4-chlorobenzonitrile
• IUPAC Traditional name: 2-(benzylamino)-4-chlorobenzonitrile
• Synonyms: 2-(benzylamino)-4-chlorobenzonitrile

Database IDs

• MDL Number: MFCD12118969
• PubChem SID: 164326435
• PubChem CID: 43681577

CALCULATED PROPERTIES

• Acid pKa: 16.41604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.630576
• LogD (pH = 7.4): 3.6306372
• Log P: 3.630638
• Molar Refractivity: 71.3908 cm^3
• Polarizability: 26.597696 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 4.043

Product Information

• Purity: 95%