3-methoxy-5-(2-phenylethyl)phenol

• ChemBase ID: 154912
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: COc1cc(cc(c1)O)CCc1ccccc1
• Canonical SMILES: COc1cc(CCc2ccccc2)cc(c1)O
• InChI: InChI=1S/C15H16O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-6,9-11,16H,7-8H2,1H3
• InChIKey: HPEFWCAKFRCLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(2-phenylethyl)phenol
• IUPAC Traditional name: 3-methoxy-5-(2-phenylethyl)phenol
• Synonyms: 3-Hydroxy-5-methoxybibenzyl; 3-Methoxy-5-(2-phenylethyl)phenol; Dihydropinosylvin monomethyl ether; Dihydropinosylvin methyl ether

Database IDs

• CAS Number: 17635-59-5
• MDL Number: MFCD07784477
• Beilstein Number: 1971738
• PubChem SID: 162249050
• PubChem CID: 636980

CALCULATED PROPERTIES

• Acid pKa: 9.57817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.048336
• LogD (pH = 7.4): 4.0455174
• Log P: 4.048372
• Molar Refractivity: 68.8403 cm^3
• Polarizability: 26.589426 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: 49-53 °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): C15H16O2