4-(4-bromophenyl)benzoic acid

• ChemBase ID: 41154
• Molecular Formular: C13H9BrO2
• Molecular Mass: 277.11336
• Monoisotopic Mass: 275.97859153
• SMILES: C(=O)(c1ccc(c2ccc(cc2)Br)cc1)O
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9BrO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: UTHDVFIFIMWTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5731-11-3
• MDL Number: MFCD00452920
• PubChem SID: 162045917
• PubChem CID: 2818388

CALCULATED PROPERTIES

• Acid pKa: 4.0711694
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6055222
• LogD (pH = 7.4): 0.9299688
• Log P: 4.046807
• Molar Refractivity: 66.0732 cm^3
• Polarizability: 26.282658 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 302 °C; 301-302°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%