1-(2-methylphenyl)ethan-1-ol

• ChemBase ID: 260485
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: c1(c(C)cccc1)C(O)C
• Canonical SMILES: CC(c1ccccc1C)O
• InChI: InChI=1S/C9H12O/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8,10H,1-2H3
• InChIKey: SDCBYRLJYGORNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2-methylphenyl)ethanol
• Synonyms: alpha,2-Dimethylbenzyl alcohol; 1-(o-Tolyl)ethanol; 1-(2-Methylphenyl)ethanol; 1-(2-methylphenyl)ethan-1-ol; 1-(2-甲基苯基)乙醇

Database IDs

• CAS Number: 7287-82-3
• EC Number: 230-716-0
• MDL Number: MFCD00046632
• Beilstein Number: 2205145
• PubChem SID: 164316395
• PubChem CID: 110953

CALCULATED PROPERTIES

• Acid pKa: 14.820971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1358924
• LogD (pH = 7.4): 2.1358924
• Log P: 2.1358924
• Molar Refractivity: 42.3339 cm^3
• Polarizability: 16.406286 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/2mm
• Refractive Index: 1.5315
• Hydrophobicity(logP): 1.862

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%