3-[3-(benzyloxy)-4-methoxyphenyl]propanoic acid

• ChemBase ID: 297124
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: C(c1ccccc1)Oc1cc(ccc1OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C17H18O4/c1-20-15-9-7-13(8-10-17(18)19)11-16(15)21-12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,18,19)
• InChIKey: SZORHBHYQVTEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(benzyloxy)-4-methoxyphenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(benzyloxy)-4-methoxyphenyl]propanoic acid
• Synonyms: 3-(3-Benzyloxy-4-methoxyphenyl)propionic acid

Database IDs

• CAS Number: 36418-96-9
• MDL Number: MFCD00227803
• PubChem SID: 180682655
• PubChem CID: 9971231

CALCULATED PROPERTIES

• Molar Refractivity: 79.5056 cm^3
• Polarizability: 30.987053 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.9204204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8786745
• LogD (pH = 7.4): 0.2617718
• Log P: 3.4646933

PROPERTIES

Physical Property

• Melting Point: 121-124°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%