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

• ChemBase ID: 260182
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: c1(c(NC(=O)Cc2ccc(Br)cc2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C15H12BrNO3/c16-11-7-5-10(6-8-11)9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: QUPQMWWCAXRWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06092353
• PubChem SID: 164316092
• PubChem CID: 2973978

CALCULATED PROPERTIES

• Acid pKa: 3.5596917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1874118
• LogD (pH = 7.4): 0.76494664
• Log P: 4.1216316
• Molar Refractivity: 80.5219 cm^3
• Polarizability: 29.944214 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 4.229

Product Information

• Purity: 95%