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

• ChemBase ID: 140252
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: COc1ccccc1CCO
• Canonical SMILES: OCCc1ccccc1OC
• InChI: InChI=1S/C9H12O2/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5,10H,6-7H2,1H3
• InChIKey: XLDRDNQLEMMNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-methoxyphenyl)ethanol
• Synonyms: 2-Methoxyphenethyl alcohol; 2-(2-Methoxyphenyl)ethanol; 1-(2-甲氧基苯基)乙醇

Database IDs

• CAS Number: 7417-18-7
• EC Number: 231-029-9
• MDL Number: MFCD00002889
• PubChem SID: 162234496; 24851293
• PubChem CID: 81909

CALCULATED PROPERTIES

• Acid pKa: 15.801772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3368859
• LogD (pH = 7.4): 1.3368859
• Log P: 1.3368859
• Molar Refractivity: 44.0921 cm^3
• Polarizability: 17.067686 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135 °C/10 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.076 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: CH3OC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 187925

Packaging
1, 5 g in glass bottle