(4-ethylphenyl)methanol

• ChemBase ID: 147741
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CCc1ccc(cc1)CO
• Canonical SMILES: CCc1ccc(cc1)CO
• InChI: InChI=1S/C9H12O/c1-2-8-3-5-9(7-10)6-4-8/h3-6,10H,2,7H2,1H3
• InChIKey: YSLBFFIVJGJBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethylphenyl)methanol
• IUPAC Traditional name: 4-ethylbenzyl alcohol
• Synonyms: 4-Ethylbenzyl alcohol; 对乙基苯甲醇; 4-乙基苯甲醇

Database IDs

• CAS Number: 768-59-2
• EC Number: 212-198-8; 292-198-8
• MDL Number: MFCD00004666
• PubChem SID: 162241924; 24852332
• PubChem CID: 13034

CALCULATED PROPERTIES

• Acid pKa: 15.054777
• 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: 16.405485 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117 °C/9 mmHg(lit.); 115-117°C/9mm
• Flash Point: 104 °C; 219.2 °F
• Density: 1.028; 1.028 g/mL at 25 °C(lit.)
• Refractive Index: 1.5275; n20/D 1.527(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: C2H5C6H4CH2OH

DETAILS

Sigma Aldrich - 205443

Packaging
1, 5 g in glass bottle