[(4-chlorophenyl)amino]carbonitrile

• ChemBase ID: 91851
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: Clc1ccc(cc1)NC#N
• Canonical SMILES: N#CNc1ccc(cc1)Cl
• InChI: InChI=1S/C7H5ClN2/c8-6-1-3-7(4-2-6)10-5-9/h1-4,10H
• InChIKey: GKFFFNUVYUGXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)amino]carbonitrile
• IUPAC Traditional name: (4-chlorophenyl)aminocarbonitrile
• Synonyms: 4-Chlorophenylcyanamide; N-(4-Chlorophenyl)cyanamide

Database IDs

• CAS Number: 13463-94-0
• MDL Number: MFCD00114383
• PubChem SID: 162078549
• PubChem CID: 2735790

CALCULATED PROPERTIES

• Acid pKa: 18.541298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.030585
• LogD (pH = 7.4): 2.030585
• Log P: 2.030585
• Molar Refractivity: 42.0155 cm^3
• Polarizability: 15.013269 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 103-105°C; 156-158°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Toxic/Hygroscopic