2-(4-bromophenyl)benzoic acid

• ChemBase ID: 800355
• Molecular Formular: C13H9BrO2
• Molecular Mass: 277.11336
• Monoisotopic Mass: 275.97859153
• SMILES: c1cc(c(cc1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H9BrO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,(H,15,16)
• InChIKey: NTCVMUBIEDDKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)benzoic acid
• IUPAC Traditional name: 2-(4-bromophenyl)benzoic acid
• Synonyms: 4'-Bromo-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 37174-65-5

CALCULATED PROPERTIES

• Acid pKa: 3.680107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.228783
• LogD (pH = 7.4): 0.7334281
• Log P: 4.046807
• Molar Refractivity: 66.0732 cm^3
• Polarizability: 26.286644 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%