3-[2-(4-bromophenyl)acetamido]benzoic acid

• ChemBase ID: 257753
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: C(=O)(c1cc(NC(=O)Cc2ccc(Br)cc2)ccc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C15H12BrNO3/c16-12-6-4-10(5-7-12)8-14(18)17-13-3-1-2-11(9-13)15(19)20/h1-7,9H,8H2,(H,17,18)(H,19,20)
• InChIKey: UBLREUAUMUDFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromophenyl)acetamido]benzoic acid
• IUPAC Traditional name: 3-[2-(4-bromophenyl)acetamido]benzoic acid
• Synonyms: 3-{[(4-bromophenyl)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD07113168
• PubChem SID: 164313663
• PubChem CID: 6457817

CALCULATED PROPERTIES

• Acid pKa: 3.9195826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8848057
• LogD (pH = 7.4): 0.2682674
• Log P: 3.4716315
• Molar Refractivity: 80.5219 cm^3
• Polarizability: 29.942514 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 3.599

Product Information

• Purity: 95%