3-(2-bromophenoxymethyl)-4-methoxybenzoic acid

• ChemBase ID: 71787
• Molecular Formular: C15H13BrO4
• Molecular Mass: 337.16532
• Monoisotopic Mass: 335.9997209
• SMILES: c1cc(c(cc1C(=O)O)COc1c(cccc1)Br)OC
• Canonical SMILES: COc1ccc(cc1COc1ccccc1Br)C(=O)O
• InChI: InChI=1S/C15H13BrO4/c1-19-13-7-6-10(15(17)18)8-11(13)9-20-14-5-3-2-4-12(14)16/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: DZKXUGHPHMDUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenoxymethyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(2-bromophenoxymethyl)-4-methoxybenzoic acid
• Synonyms: 3-[(2-Bromophenoxy)methyl]-4-methoxybenzoic acid

Database IDs

• PubChem SID: 162103925
• PubChem CID: 842768

CALCULATED PROPERTIES

• Acid pKa: 4.3122964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5956688
• LogD (pH = 7.4): 0.854705
• Log P: 3.808712
• Molar Refractivity: 78.476 cm^3
• Polarizability: 30.118895 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT