4-(3-bromobenzamido)benzoic acid

• ChemBase ID: 261139
• Molecular Formular: C14H10BrNO3
• Molecular Mass: 320.1381
• Monoisotopic Mass: 318.98440519
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10BrNO3/c15-11-3-1-2-10(8-11)13(17)16-12-6-4-9(5-7-12)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: NDPSYYITQRRGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromobenzamido)benzoic acid
• IUPAC Traditional name: 4-(3-bromobenzamido)benzoic acid
• Synonyms: 4-[(3-bromobenzene)amido]benzoic acid

Database IDs

• MDL Number: MFCD00433572
• PubChem SID: 164317049
• PubChem CID: 787884

CALCULATED PROPERTIES

• Acid pKa: 4.1537504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1289158
• LogD (pH = 7.4): 0.42707452
• Log P: 3.491466
• Molar Refractivity: 76.4705 cm^3
• Polarizability: 28.102884 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%