(2-methylphenyl)methanol

• ChemBase ID: 145906
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Cc1ccccc1CO
• Canonical SMILES: OCc1ccccc1C
• InChI: InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3
• InChIKey: XPNGNIFUDRPBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)methanol
• IUPAC Traditional name: 2-methylbenzyl alcohol
• Synonyms: 2-Methylbenzyl alcohol; 2-甲基苯甲醇

Database IDs

• CAS Number: 89-95-2
• EC Number: 201-954-2
• MDL Number: MFCD00004622
• Beilstein Number: 1929783
• PubChem SID: 162240106; 24851163
• PubChem CID: 6994

CALCULATED PROPERTIES

• Acid pKa: 15.035913
• 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: 14.560503 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36 °C(lit.); 33-37°C
• Boiling Point: 109-110 °C/14 mmHg(lit.); 219°C
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Refractive Index: 1.5408; n20/D 1.5408(lit.)
• Vapor Pressure: 0.75 mmHg ( 86 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4CH2OH

DETAILS

Sigma Aldrich - 188476

Packaging
10, 50 g in glass bottle