4-(benzyloxy)-3-methoxybenzoic acid

• ChemBase ID: 57705
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: C(=O)(c1cc(c(OCc2ccccc2)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H14O4/c1-18-14-9-12(15(16)17)7-8-13(14)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: JGMBQAGNZLBZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1486-53-9
• MDL Number: MFCD00183281
• PubChem SID: 162062468
• PubChem CID: 226335

CALCULATED PROPERTIES

• Acid pKa: 4.1328135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6574938
• LogD (pH = 7.4): -0.038066607
• Log P: 3.0399592
• Molar Refractivity: 70.8532 cm^3
• Polarizability: 27.281248 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.433

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%