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

• ChemBase ID: 264843
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1(c(F)cccc1F)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1c(F)cccc1F)O
• InChI: InChI=1S/C8H8F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3/t5-/m0/s1
• InChIKey: SIYWDKQSSDBLOA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,6-difluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,6-difluorophenyl)ethanol
• Synonyms: (1S)-1-(2,6-difluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863659
• PubChem SID: 164320753
• PubChem CID: 13304278

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

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%