2-(4-bromobenzoyl)benzoic acid

• ChemBase ID: 180413
• Molecular Formular: C14H9BrO3
• Molecular Mass: 305.12346
• Monoisotopic Mass: 303.97350615
• SMILES: C(=O)(c1c(cccc1)C(=O)c1ccc(cc1)Br)O
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H9BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
• InChIKey: NONNFIAFWRSPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-bromobenzoyl)benzoic acid
• Synonyms: 2-(4-Bromobenzoyl)benzoic acid

Database IDs

• CAS Number: 2159-40-2
• MDL Number: MFCD00559266
• PubChem SID: 164236323
• PubChem CID: 256062

CALCULATED PROPERTIES

• Molar Refractivity: 71.5125 cm^3
• Polarizability: 27.102655 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.468285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.836791
• LogD (pH = 7.4): 0.4743177
• Log P: 3.8589344

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.277

Product Information

• Purity: 95%