1-(2,6-difluorophenyl)ethan-1-ol

• ChemBase ID: 97980
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: Fc1c(c(ccc1)F)C(C)O
• Canonical SMILES: CC(c1c(F)cccc1F)O
• InChI: InChI=1S/C8H8F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3
• InChIKey: SIYWDKQSSDBLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2,6-difluorophenyl)ethanol
• Synonyms: 1-(2,6-difluorophenyl)ethan-1-ol; 1-(2,6-Difluorophenyl)ethan-1-ol; 2,6-Difluoro-alpha-methylbenzyl alcohol; 1-(2,6-Difluorophenyl)ethanol; 1-(2,6-二氟苯基)乙醇

Database IDs

• CAS Number: 87327-65-9
• MDL Number: MFCD00274321
• PubChem SID: 162084456
• PubChem CID: 5012075

CALCULATED PROPERTIES

• Acid pKa: 14.011849
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.907875
• LogD (pH = 7.4): 1.9078748
• Log P: 1.907875
• Molar Refractivity: 37.7255 cm^3
• Polarizability: 14.054598 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4860
• Hydrophobicity(logP): 1.699

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%