3-[(2-bromophenyl)methoxy]benzoic acid

• ChemBase ID: 259556
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: C(=O)(c1cc(OCc2c(Br)cccc2)ccc1)O
• Canonical SMILES: Brc1ccccc1COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-13-7-2-1-4-11(13)9-18-12-6-3-5-10(8-12)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: JGPQVNAZNGNLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-[(2-bromophenyl)methoxy]benzoic acid
• Synonyms: 3-[(2-bromophenyl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD08444844
• PubChem SID: 164315466
• PubChem CID: 16228281

CALCULATED PROPERTIES

• Acid pKa: 3.837295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3001997
• LogD (pH = 7.4): 0.72152597
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.555872 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.655

Product Information

• Purity: 95%