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

• ChemBase ID: 44559
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: C(=O)(CNc1ccc(Br)cc1)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)NCC(=O)c1ccccc1
• InChI: InChI=1S/C14H12BrNO/c15-12-6-8-13(9-7-12)16-10-14(17)11-4-2-1-3-5-11/h1-9,16H,10H2
• InChIKey: LPKCHKLRDTZTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4831-21-4
• MDL Number: MFCD00598456
• PubChem SID: 162049322
• PubChem CID: 804442

CALCULATED PROPERTIES

• Acid pKa: 16.497833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4464948
• LogD (pH = 7.4): 3.4469926
• Log P: 3.4469988
• Molar Refractivity: 73.7763 cm^3
• Polarizability: 27.502493 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

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

Product Information

• Purity: >95%