3-(3-bromo-4-methoxyphenyl)benzoic acid

• ChemBase ID: 89591
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: OC(=O)c1cc(ccc1)c1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c1-18-13-6-5-10(8-12(13)15)9-3-2-4-11(7-9)14(16)17/h2-8H,1H3,(H,16,17)
• InChIKey: AAYOTNRWOUSBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-4-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 3-(3-bromo-4-methoxyphenyl)benzoic acid
• Synonyms: 3-(3-Bromo-4-methoxyphenyl)benzoic acid; 2-Bromo-4-(3-carboxyphenyl)anisole; 3'-Bromo-3-carboxy-4'-methoxybiphenyl; 3'-Bromo-4'-methoxy-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1215206-32-8
• PubChem SID: 162076464
• PubChem CID: 18476116

CALCULATED PROPERTIES

• Acid pKa: 3.9987469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3784506
• LogD (pH = 7.4): 0.7293472
• Log P: 3.8891354
• Molar Refractivity: 72.5364 cm^3
• Polarizability: 28.834356 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive