2-(4-methylphenyl)ethan-1-ol

• ChemBase ID: 140092
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)C
• InChI: InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3
• InChIKey: DAVFJRVIVZOKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)ethan-1-ol
• IUPAC Traditional name: benzeneethanol, 4-methyl-
• Synonyms: 4-Methylphenethyl alcohol; 4-Methylphenethyl alcohol; 2-(4-methylphenyl)ethan-1-ol; 4-Methylphenethyl alcohol; 2-(p-Tolyl)ethanol; 2-(4-Methylphenyl)ethanol; 4-甲基苯乙醇; 2-(4-甲基苯基)乙醇

Database IDs

• CAS Number: 699-02-5
• EC Number: 211-824-7
• MDL Number: MFCD00002904
• PubChem SID: 24851301; 162234336
• PubChem CID: 95294

CALCULATED PROPERTIES

• Acid pKa: 15.901803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0079787
• LogD (pH = 7.4): 2.0079787
• Log P: 2.0079787
• Molar Refractivity: 42.6701 cm^3
• Polarizability: 16.330221 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 244-245 °C(lit.); 244-245°C
• Flash Point: 107 °C; 107°C(225°F); 224.6 °F
• Density: 0.978 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.5260; n20/D 1.526(lit.)
• Hydrophobicity(logP): 1.832

Safety Information

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

Product Information

• Purity: 95%; 99%
• Linear Formula: CH3C6H4CH2CH2OH

DETAILS

Sigma Aldrich - 188158

Packaging
1 g in glass bottle