4-[2-(4-bromophenyl)acetamido]benzoic acid

• ChemBase ID: 260273
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)Cc1ccc(Br)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)Br)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H12BrNO3/c16-12-5-1-10(2-6-12)9-14(18)17-13-7-3-11(4-8-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: LWGRUICNIQAXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-bromophenyl)acetamido]benzoic acid
• IUPAC Traditional name: 4-[2-(4-bromophenyl)acetamido]benzoic acid
• Synonyms: 4-[2-(4-bromophenyl)acetamido]benzoic acid

Database IDs

• MDL Number: MFCD08723188
• PubChem SID: 164316183
• PubChem CID: 16785531

CALCULATED PROPERTIES

• Acid pKa: 4.159851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1148777
• LogD (pH = 7.4): 0.411263
• Log P: 3.4716315
• Molar Refractivity: 80.5219 cm^3
• Polarizability: 29.942398 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 3.599

Product Information

• Purity: 95%