(1S)-1-(2,4-difluorophenyl)ethan-1-ol

• ChemBase ID: 264322
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1(c(cc(cc1)F)F)[C@@H](O)C
• Canonical SMILES: Fc1ccc(c(c1)F)[C@@H](O)C
• InChI: InChI=1S/C8H8F2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5,11H,1H3/t5-/m0/s1
• InChIKey: KUBJARHKXBDGAA-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4-difluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2,4-difluorophenyl)ethanol
• Synonyms: (1S)-1-(2,4-difluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863751
• PubChem SID: 164320232
• PubChem CID: 14653154

CALCULATED PROPERTIES

• Acid pKa: 14.371318
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.907875
• LogD (pH = 7.4): 1.907875
• Log P: 1.907875
• Molar Refractivity: 37.7255 cm^3
• Polarizability: 14.054785 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%