(3-methylphenyl)methanol

• ChemBase ID: 147546
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Cc1cccc(c1)CO
• Canonical SMILES: OCc1cccc(c1)C
• InChI: InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
• InChIKey: JJCKHVUTVOPLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)methanol
• IUPAC Traditional name: 3-methylbenzyl alcohol
• Synonyms: 3-Methylbenzyl alcohol; 3-甲基苯甲醇; 3-甲基苄醇

Database IDs

• CAS Number: 587-03-1
• EC Number: 209-595-3
• MDL Number: MFCD00004646
• Beilstein Number: 2324516
• PubChem SID: 24851307; 162241734
• PubChem CID: 11476

CALCULATED PROPERTIES

• Acid pKa: 15.05415
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7193174
• LogD (pH = 7.4): 1.7193174
• Log P: 1.7193174
• Molar Refractivity: 37.9151 cm^3
• Polarizability: 14.560194 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215 °C/740 mmHg(lit.); 216-217°C
• Flash Point: 105°C(221°F); 106 °C; 222.8 °F
• Density: 1.013; 1.015 g/mL at 25 °C(lit.)
• Refractive Index: 1.5340; n20/D 1.534(lit.)

Safety Information

• RTECS: DA4937010
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4CH2OH

DETAILS

Sigma Aldrich - 188212

Packaging
5, 25 g in glass bottle