2-(2-bromobenzamido)benzoic acid

• ChemBase ID: 241506
• Molecular Formular: C14H10BrNO3
• Molecular Mass: 320.1381
• Monoisotopic Mass: 318.98440519
• SMILES: C(=O)(c1c(Br)cccc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: Brc1ccccc1C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H10BrNO3/c15-11-7-3-1-5-9(11)13(17)16-12-8-4-2-6-10(12)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: QTRXBDNEMALOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromobenzamido)benzoic acid
• IUPAC Traditional name: 2-(2-bromobenzamido)benzoic acid
• Synonyms: 2-[(2-bromobenzoyl)amino]benzoic acid

Database IDs

• CAS Number: 18600-62-9
• MDL Number: MFCD00430483
• PubChem SID: 164297416
• PubChem CID: 775087

CALCULATED PROPERTIES

• Acid pKa: 3.5512183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1990833
• LogD (pH = 7.4): 0.78200215
• Log P: 4.141466
• Molar Refractivity: 76.4705 cm^3
• Polarizability: 28.107437 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.331

Product Information

• Purity: 95%