2-(3-methylphenyl)ethan-1-ol

• ChemBase ID: 148394
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1cccc(c1)CCO
• Canonical SMILES: OCCc1cccc(c1)C
• InChI: InChI=1S/C9H12O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3
• InChIKey: KWHVBVJDKLSOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methylphenyl)ethanol
• Synonyms: 2-(m-Tolyl)ethanol; 2-(3-methylphenyl)ethanol; 3-Methylphenethyl alcohol; 3-甲基苯乙醇

Database IDs

• CAS Number: 1875-89-4
• EC Number: 217-508-5
• MDL Number: MFCD00002896
• PubChem SID: 162242570; 24851300
• PubChem CID: 74648

CALCULATED PROPERTIES

• Acid pKa: 15.886285
• 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: 16.330519 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 242-243 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.002 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.529(lit.)

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C6H4CH2CH2OH

DETAILS

Sigma Aldrich - 188131

Packaging
1 g in glass bottle