3-[(4-bromophenyl)methoxy]benzoic acid

• ChemBase ID: 37297
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: c1(cc(ccc1)C(=O)O)OCc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: ZARFDOAGBBUOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-[(4-bromophenyl)methoxy]benzoic acid
• Synonyms: 3-[(4-Bromobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09705998
• PubChem SID: 161000604
• PubChem CID: 8706957

CALCULATED PROPERTIES

• Acid pKa: 3.8373044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3002086
• LogD (pH = 7.4): 0.72153044
• Log P: 3.9663832
• Molar Refractivity: 72.0128 cm^3
• Polarizability: 27.55495 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false