(2,5-dimethylphenyl)methanol

• ChemBase ID: 138068
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1ccc(c(c1)CO)C
• Canonical SMILES: OCc1cc(C)ccc1C
• InChI: InChI=1S/C9H12O/c1-7-3-4-8(2)9(5-7)6-10/h3-5,10H,6H2,1-2H3
• InChIKey: LEBQTCCCNMTXSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)methanol
• IUPAC Traditional name: (2,5-dimethylphenyl)methanol
• Synonyms: 2,5-Dimethylbenzyl alcohol; 2,5-二甲基苯甲醇

Database IDs

• CAS Number: 53957-33-8
• EC Number: 258-888-2
• MDL Number: MFCD00004625
• Beilstein Number: 2243420
• PubChem SID: 162232326
• PubChem CID: 94560

CALCULATED PROPERTIES

• Acid pKa: 15.067135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2327387
• LogD (pH = 7.4): 2.2327387
• Log P: 2.2327387
• Molar Refractivity: 42.9563 cm^3
• Polarizability: 16.326303 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C
• Boiling Point: 232-234 °C(lit.); 232-234°C
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.011; 1.013 g/mL at 25 °C(lit.)
• Refractive Index: 1.5360; n20/D 1.536(lit.)

Safety Information

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

Product Information

• Purity: 97+%; 98%
• Linear Formula: (CH3)2C6H3CH2OH