2-(3-bromobenzamido)benzoic acid

• ChemBase ID: 259792
• Molecular Formular: C14H10BrNO3
• Molecular Mass: 320.1381
• Monoisotopic Mass: 318.98440519
• SMILES: c1(c(NC(=O)c2cc(Br)ccc2)cccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H10BrNO3/c15-10-5-3-4-9(8-10)13(17)16-12-7-2-1-6-11(12)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: WUBKINCNCAVQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromobenzamido)benzoic acid
• IUPAC Traditional name: 2-(3-bromobenzamido)benzoic acid
• Synonyms: 2-[(3-bromobenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD00433550
• PubChem SID: 164315702
• PubChem CID: 1377202

CALCULATED PROPERTIES

• Polarizability: 28.104681 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5513904
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1992488
• LogD (pH = 7.4): 0.7820656
• Log P: 4.141466
• Molar Refractivity: 76.4705 cm^3

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 4.251

Product Information

• Purity: 95%