4-(3-bromophenyl)benzoic acid

• ChemBase ID: 89595
• Molecular Formular: C13H9BrO2
• Molecular Mass: 277.11336
• Monoisotopic Mass: 275.97859153
• SMILES: OC(=O)c1ccc(cc1)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9BrO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: YZCQIXZSVVFEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)benzoic acid
• IUPAC Traditional name: 4-(3-bromophenyl)benzoic acid
• Synonyms: 3'-Bromo-4-carboxybiphenyl; 4-(3-Bromophenyl)benzoic acid; 3'-Bromo-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 5737-83-7
• PubChem SID: 162076468
• PubChem CID: 5105980

CALCULATED PROPERTIES

• Acid pKa: 4.067427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6019435
• LogD (pH = 7.4): 0.92767864
• Log P: 4.046807
• Molar Refractivity: 66.0732 cm^3
• Polarizability: 26.28341 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-255°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive