4-(benzyloxy)-3-bromo-5-methoxybenzoic acid

• ChemBase ID: 231514
• Molecular Formular: C15H13BrO4
• Molecular Mass: 337.16532
• Monoisotopic Mass: 335.9997209
• SMILES: c1(c(cc(C(=O)O)cc1OC)Br)OCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCc1ccccc1)Br)C(=O)O
• InChI: InChI=1S/C15H13BrO4/c1-19-13-8-11(15(17)18)7-12(16)14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: PQTFMSZHBFKPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-bromo-5-methoxybenzoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-bromo-5-methoxybenzoic acid
• Synonyms: 4-Benzyloxy-3-bromo-5-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD03973123
• PubChem SID: 164287424
• PubChem CID: 2414276

CALCULATED PROPERTIES

• Acid pKa: 3.999081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2983477
• LogD (pH = 7.4): 0.649115
• Log P: 3.808712
• Molar Refractivity: 78.476 cm^3
• Polarizability: 30.121439 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.084

Product Information

• Purity: 95%