2-(4-amino-2-chlorophenyl)-2-phenylacetonitrile

• ChemBase ID: 60617
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: c1c(ccc(c1Cl)C(c1ccccc1)C#N)N
• Canonical SMILES: N#CC(c1ccc(cc1Cl)N)c1ccccc1
• InChI: InChI=1S/C14H11ClN2/c15-14-8-11(17)6-7-12(14)13(9-16)10-4-2-1-3-5-10/h1-8,13H,17H2
• InChIKey: ISOPQUKKXCXJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2-chlorophenyl)-2-phenylacetonitrile
• IUPAC Traditional name: 2-(4-amino-2-chlorophenyl)-2-phenylacetonitrile
• Synonyms: (4-Amino-2-chlorophenyl)(phenyl)acetonitrile

Database IDs

• CAS Number: 4760-53-6
• MDL Number: MFCD00066975
• PubChem SID: 162026358
• PubChem CID: 107335

CALCULATED PROPERTIES

• Acid pKa: 12.902927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1174123
• LogD (pH = 7.4): 3.1208072
• Log P: 3.120852
• Molar Refractivity: 70.5196 cm^3
• Polarizability: 26.44685 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false