3-(benzyloxy)-4-methoxybenzoic acid

• ChemBase ID: 302002
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: COc1ccc(cc1OCc1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: YPDXIGBSOBESNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(benzyloxy)-4-methoxybenzoic acid
• Synonyms: 3-Benzyloxy-4-methoxybenzoic acid; 3-苯甲氧基-4-甲氧基苯甲酸

Database IDs

• CAS Number: 58452-00-9
• EC Number: 261-260-0
• MDL Number: MFCD00016526
• Beilstein Number: 2660886

CALCULATED PROPERTIES

• Acid pKa: 4.140732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.66503
• LogD (pH = 7.4): -0.032934666
• Log P: 3.0399592
• Molar Refractivity: 70.8532 cm^3
• Polarizability: 27.281237 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-182°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%