1-(4-methoxyphenyl)ethan-1-ol

• ChemBase ID: 146758
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CC(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(O)C
• InChI: InChI=1S/C9H12O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
• InChIKey: IUUULXXWNYKJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)ethanol
• Synonyms: 4-Methoxy-α-methylbenzyl alcohol; 4-Methoxy-alpha-methylbenzyl alcohol; 4-Methoxyphenyl methyl carbinol; 1-(4-Methoxyphenyl)ethanol; 1-(4-methoxyphenyl)ethan-1-ol; 4-甲氧基-α-甲基苯甲醇; 1-(4-甲氧基苯基)乙醇

Database IDs

• CAS Number: 3319-15-1
• EC Number: 222-019-5
• MDL Number: MFCD00016857
• Beilstein Number: 2043521
• PubChem SID: 162240950; 24849408
• PubChem CID: 101148

CALCULATED PROPERTIES

• Acid pKa: 14.812868
• 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: 17.13975 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Boiling Point: 94-96°C/1mm; 95 °C/1 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C; 74°C(165°F)
• Density: 1.079; 1.079 g/mL at 25 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.533(lit.)
• Hydrophobicity(logP): 1.332

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95%; 99%
• Linear Formula: CH3OC6H4CH(CH3)OH

DETAILS

Sigma Aldrich - 154113

Packaging
25 mL in glass bottle