2-[(4-bromophenyl)methoxy]-3-methoxybenzoic acid

• ChemBase ID: 37240
• Molecular Formular: C15H13BrO4
• Molecular Mass: 337.16532
• Monoisotopic Mass: 335.9997209
• SMILES: c1cc(c(c(c1)OC)OCc1ccc(cc1)Br)C(=O)O
• Canonical SMILES: COc1cccc(c1OCc1ccc(cc1)Br)C(=O)O
• InChI: InChI=1S/C15H13BrO4/c1-19-13-4-2-3-12(15(17)18)14(13)20-9-10-5-7-11(16)8-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: UIKFIHSUMKOQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methoxy]-3-methoxybenzoic acid
• IUPAC Traditional name: 2-[(4-bromophenyl)methoxy]-3-methoxybenzoic acid
• Synonyms: 2-[(4-Bromobenzyl)oxy]-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD09716066
• PubChem SID: 161000547
• PubChem CID: 22681638

CALCULATED PROPERTIES

• Acid pKa: 3.4760342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7940086
• LogD (pH = 7.4): 0.4263067
• Log P: 3.808712
• Molar Refractivity: 78.476 cm^3
• Polarizability: 30.11608 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