4-(4-bromobenzamido)benzoic acid

• ChemBase ID: 260159
• Molecular Formular: C14H10BrNO3
• Molecular Mass: 320.1381
• Monoisotopic Mass: 318.98440519
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10BrNO3/c15-11-5-1-9(2-6-11)13(17)16-12-7-3-10(4-8-12)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: IUVOXSXSRZAFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00592692
• PubChem SID: 164316069
• PubChem CID: 754316

CALCULATED PROPERTIES

• Acid pKa: 4.153757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1289222
• LogD (pH = 7.4): 0.4270799
• Log P: 3.491466
• Molar Refractivity: 76.4705 cm^3
• Polarizability: 28.102684 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 327 - 329°C
• Hydrophobicity(logP): 3.569

Product Information

• Purity: 95%