4-chloro-N,N-diphenylaniline

• ChemBase ID: 798641
• Molecular Formular: C18H14ClN
• Molecular Mass: 279.76346
• Monoisotopic Mass: 279.08147713
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14ClN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H
• InChIKey: WNMSSOWUFXADRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diphenylaniline
• IUPAC Traditional name: 4-chloro-N,N-diphenylaniline
• Synonyms: (4-chlorophenyl)diphenylamine

Database IDs

• CAS Number: 4316-56-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.898851
• LogD (pH = 7.4): 5.898851
• Log P: 5.898851
• Molar Refractivity: 84.0233 cm^3
• Polarizability: 32.537468 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%