(2,4-dimethylphenyl)methanol

• ChemBase ID: 151287
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1ccc(c(c1)C)CO
• Canonical SMILES: OCc1ccc(cc1C)C
• InChI: InChI=1S/C9H12O/c1-7-3-4-9(6-10)8(2)5-7/h3-5,10H,6H2,1-2H3
• InChIKey: QUIMJTKRVOBTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylphenyl)methanol
• IUPAC Traditional name: 2,4-dimethylbenzyl alcohol
• Synonyms: 2,4-Dimethylbenzyl alcohol; 2,4-二甲基苄醇; 2,4-二甲基苯甲醇

Database IDs

• CAS Number: 16308-92-2
• EC Number: 240-393-8
• MDL Number: MFCD00004624
• Beilstein Number: 1859679
• PubChem SID: 24851318; 162245443
• PubChem CID: 27809

CALCULATED PROPERTIES

• Acid pKa: 15.076191
• 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: 16.326612 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C/13 mmHg(lit.); 120-121°C/13mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Refractive Index: 1.5360; n20/D 1.534(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Linear Formula: (CH3)2C6H3CH2OH

DETAILS

Sigma Aldrich - 188786

Packaging
1 g in glass bottle