2-[(3-chlorophenyl)amino]acetonitrile

• ChemBase ID: 273647
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: N#CCNc1cc(Cl)ccc1
• Canonical SMILES: N#CCNc1cccc(c1)Cl
• InChI: InChI=1S/C8H7ClN2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,11H,5H2
• InChIKey: GERRKLUTCVHRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chlorophenyl)amino]acetonitrile
• IUPAC Traditional name: 2-[(3-chlorophenyl)amino]acetonitrile
• Synonyms: 2-[(3-chlorophenyl)amino]acetonitrile

Database IDs

• MDL Number: MFCD11152884
• PubChem SID: 164329557
• PubChem CID: 12832555

CALCULATED PROPERTIES

• Acid pKa: 15.377305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5859784
• LogD (pH = 7.4): 1.5860006
• Log P: 1.5860008
• Molar Refractivity: 46.1205 cm^3
• Polarizability: 16.864702 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%