(2E)-3-[4-(benzyloxy)-3-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 101002
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(=O)(/C=C/c1cc(c(OCc2ccccc2)cc1)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1
• InChI: InChI=1S/C17H16O4/c1-20-16-11-13(8-10-17(18)19)7-9-15(16)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,18,19)/b10-8+
• InChIKey: WSOBQOYHYGVEIR-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(benzyloxy)-3-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(benzyloxy)-3-methoxyphenyl]prop-2-enoic acid
• Synonyms: 3-[4-(benzyloxy)-3-methoxyphenyl]acrylic acid; 3-(4-(Benzyloxy)-3-methoxyphenyl)acrylic acid; 4-Benzyloxy-3-methoxycinnamic acid; 4-苄氧基-3-甲氧基肉桂酸

Database IDs

• CAS Number: 7152-95-6
• MDL Number: MFCD00052870
• PubChem SID: 162088199
• PubChem CID: 5712075

CALCULATED PROPERTIES

• Acid pKa: 3.7742875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8181838
• LogD (pH = 7.4): 0.27121466
• Log P: 3.5452168
• Molar Refractivity: 80.5989 cm^3
• Polarizability: 30.817005 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194°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: 95%; 95+%; 98%