2-[2-(3-methoxyphenyl)ethyl]phenol

• ChemBase ID: 294076
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: Oc1ccccc1CCc1cccc(OC)c1
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1O
• InChI: InChI=1S/C15H16O2/c1-17-14-7-4-5-12(11-14)9-10-13-6-2-3-8-15(13)16/h2-8,11,16H,9-10H2,1H3
• InChIKey: HGQQRAXOBYWKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)ethyl]phenol
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)ethyl]phenol
• Synonyms: 2-(3-Methoxyphenethyl)phenol

Database IDs

• CAS Number: 167145-13-3
• PubChem SID: 180679607
• PubChem CID: 10585448

CALCULATED PROPERTIES

• Acid pKa: 10.2798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0483646
• LogD (pH = 7.4): 4.047803
• Log P: 4.048372
• Molar Refractivity: 68.8403 cm^3
• Polarizability: 26.589846 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%