2-[4-(benzyloxy)-3-methoxyphenyl]acetic acid

• ChemBase ID: 145388
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: COc1cc(ccc1OCc1ccccc1)CC(=O)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H16O4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)
• InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-methoxyphenyl]acetic acid
• IUPAC Traditional name: [4-(benzyloxy)-3-methoxyphenyl]acetic acid
• Synonyms: 4-Benzyloxy-3-methoxyphenylacetic acid; 4-苄氧基-3-甲氧基苯乙酸

Database IDs

• CAS Number: 29973-91-9
• MDL Number: MFCD00185562
• PubChem SID: 24866600; 162239594
• PubChem CID: 297964

CALCULATED PROPERTIES

• Acid pKa: 3.7457235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2654948
• LogD (pH = 7.4): -0.26634544
• Log P: 3.0201247
• Molar Refractivity: 74.9046 cm^3
• Polarizability: 29.145777 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2OC6H3(OCH3)CH2CO2H

DETAILS

Sigma Aldrich - 424919

Packaging
1, 5 g in glass bottle