(2-ethylphenyl)methanol

• ChemBase ID: 150149
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CCc1ccccc1CO
• Canonical SMILES: OCc1ccccc1CC
• InChI: InChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3
• InChIKey: SBUIQTMDIOLKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethylphenyl)methanol
• IUPAC Traditional name: (2-ethylphenyl)methanol
• Synonyms: 2-Ethylbenzyl alcohol; 邻乙基苯甲醇

Database IDs

• CAS Number: 767-90-8
• MDL Number: MFCD03093889
• PubChem SID: 162244310; 24874463
• PubChem CID: 5225083

CALCULATED PROPERTIES

• Acid pKa: 15.025753
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.163886
• LogD (pH = 7.4): 2.163886
• Log P: 2.163886
• Molar Refractivity: 42.5161 cm^3
• Polarizability: 16.405842 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.011 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.536(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: C2H5C6H4CH2OH

DETAILS

Sigma Aldrich - 525030

Packaging
1, 5 g in glass bottle