1-(2-methoxyphenyl)ethan-1-ol

• ChemBase ID: 9418
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1ccc(c(c1)C(O)C)OC
• Canonical SMILES: COc1ccccc1C(O)C
• InChI: InChI=1S/C9H12O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-7,10H,1-2H3
• InChIKey: DHHGVIOVURMJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2-methoxy-phenyl)-ethanol
• Synonyms: 1-(2-methoxyphenyl)ethan-1-ol; 1-(2-Methoxyphenyl)ethanol

Database IDs

• CAS Number: 13513-82-1
• MDL Number: MFCD00004512
• PubChem SID: 160972725
• PubChem CID: 114538

CALCULATED PROPERTIES

• Acid pKa: 14.546832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4647998
• LogD (pH = 7.4): 1.4647998
• Log P: 1.4647998
• Molar Refractivity: 43.7559 cm^3
• Polarizability: 17.140083 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37°C; 37 - 39°C
• Boiling Point: 128°C/17mm
• Hydrophobicity(logP): 1.332

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 98%