[(4-chlorophenyl)methyl](cyano)amine

• ChemBase ID: 59073
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: C(#N)NCc1ccc(Cl)cc1
• Canonical SMILES: N#CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClN2/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4,11H,5H2
• InChIKey: QTKZRFLGAGOIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](cyano)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](cyano)amine
• Synonyms: (4-Chlorobenzyl)cyanamide

Database IDs

• MDL Number: MFCD16768016
• PubChem SID: 162063836
• PubChem CID: 3015610

CALCULATED PROPERTIES

• Acid pKa: 10.680733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1161559
• LogD (pH = 7.4): 2.1161559
• Log P: 2.1161559
• Molar Refractivity: 45.0697 cm^3
• Polarizability: 16.855745 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false