3-methoxy-5-[(E)-2-phenylethenyl]phenol

• ChemBase ID: 154913
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: COc1cc(cc(c1)O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(/C=C/c2ccccc2)cc(c1)O
• InChI: InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3
• InChIKey: JVIXPWIEOVZVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-[(E)-2-phenylethenyl]phenol; 3-methoxy-5-(2-phenylethenyl)phenol
• IUPAC Traditional name: pinosylvin methyl ether; 5-methoxy-3-stilbenol
• Synonyms: (E)-3-Hydroxy-5-methoxystilbene; (E)-3-Methoxy-5-(2-phenylethenyl)phenol; 5-Methoxy-3-stilbenol; Pinosylvin monomethyl ether

Database IDs

• CAS Number: 35302-70-6
• MDL Number: MFCD00210546
• Beilstein Number: 1875807
• PubChem SID: 162249051
• PubChem CID: 5281719

CALCULATED PROPERTIES

• Acid pKa: 9.3845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.851794
• LogD (pH = 7.4): 3.8474007
• Log P: 3.8518503
• Molar Refractivity: 69.9569 cm^3
• Polarizability: 26.662579 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 118-122 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H411
• GHS Precautionary statements: P273-P305 + P351 + P338

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C15H14O2