2-[(4-chlorophenyl)amino]-1-phenylethan-1-one

• ChemBase ID: 44562
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: C(=O)(CNc1ccc(Cl)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)NCC(=O)c1ccccc1
• InChI: InChI=1S/C14H12ClNO/c15-12-6-8-13(9-7-12)16-10-14(17)11-4-2-1-3-5-11/h1-9,16H,10H2
• InChIKey: SJWIVINUBMHTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)amino]-1-phenylethan-1-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)amino]-1-phenylethanone
• Synonyms: 2-(4-Chloroanilino)-1-phenyl-1-ethanone; 2-(4-Chloroanilino)-1-phenylethan-1-one

Database IDs

• CAS Number: 53181-22-9
• MDL Number: MFCD02028817
• PubChem SID: 162049325
• PubChem CID: 10955835

CALCULATED PROPERTIES

• Acid pKa: 16.497595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.281949
• LogD (pH = 7.4): 3.2822866
• Log P: 3.282291
• Molar Refractivity: 70.9583 cm^3
• Polarizability: 26.645336 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%