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

• ChemBase ID: 148108
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1ccccc1CCO
• Canonical SMILES: OCCc1ccccc1C
• InChI: InChI=1S/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3
• InChIKey: RUGISKODRCWQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19819-98-8
• EC Number: 243-349-6
• MDL Number: MFCD00044241
• PubChem SID: 162242285; 24851299
• PubChem CID: 88267

CALCULATED PROPERTIES

• Acid pKa: 15.893452
• 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: 16.330507 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 243-244 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.016 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.535(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4CH2CH2OH

DETAILS

Sigma Aldrich - 188123

Packaging
1, 10 g in glass bottle