3-chloro-N-phenylaniline

• ChemBase ID: 164501
• Molecular Formular: C12H10ClN
• Molecular Mass: 203.6675
• Monoisotopic Mass: 203.05017701
• SMILES: c1(cccc(c1)Nc1ccccc1)Cl
• Canonical SMILES: Clc1cccc(c1)Nc1ccccc1
• InChI: InChI=1S/C12H10ClN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,14H
• InChIKey: OHHIBZKYXJDQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-phenylaniline
• IUPAC Traditional name: 3-chlorodiphenyl ether
• Synonyms: 3-Chloro-N-phenyl-benzenamine; N-(3-Chlorophenyl)-N-phenylamine; N-(3-Chlorophenyl)aniline; N-(m-Chlorophenyl)aniline; Phenyl(m-chlorophenyl)amine; m-Chlorodiphenylamine; 3-Chlorodiphenylamine

Database IDs

• CAS Number: 101-17-7
• PubChem SID: 162258636
• PubChem CID: 7545

CALCULATED PROPERTIES

• Acid pKa: 19.937822
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.017214
• LogD (pH = 7.4): 4.017216
• Log P: 4.017216
• Molar Refractivity: 59.349 cm^3
• Polarizability: 22.932083 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true