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

• ChemBase ID: 37342
• Molecular Formular: C15H13BrO4
• Molecular Mass: 337.16532
• Monoisotopic Mass: 335.9997209
• SMILES: c1cc(cc(c1OCc1cccc(c1)Br)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OCc1cccc(c1)Br)C(=O)O
• InChI: InChI=1S/C15H13BrO4/c1-19-14-8-11(15(17)18)5-6-13(14)20-9-10-3-2-4-12(16)7-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: GCENFXPJMGKQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09943291
• PubChem SID: 161000649
• PubChem CID: 24704011

CALCULATED PROPERTIES

• Acid pKa: 4.1328125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4262457
• LogD (pH = 7.4): 0.7306855
• Log P: 3.808712
• Molar Refractivity: 78.476 cm^3
• Polarizability: 30.113525 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false