1-(3,5-difluorophenyl)ethan-1-ol

• ChemBase ID: 11921
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: C(C)(O)c1cc(cc(c1)F)F
• Canonical SMILES: CC(c1cc(F)cc(c1)F)O
• InChI: InChI=1S/C8H8F2O/c1-5(11)6-2-7(9)4-8(10)3-6/h2-5,11H,1H3
• InChIKey: UEGDJZYKJPZJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3,5-difluorophenyl)ethanol
• Synonyms: 1-(3,5-difluorophenyl)ethan-1-ol; 1-(3,5-Difluorophenyl)ethanol; (3,5-Difluorophenyl)methylcarbinol; 1-(3,5-Difluorophenyl)ethan-1-ol; 3,5-Difluoro-alpha-methylbenzyl alcohol 97%

Database IDs

• CAS Number: 872181-59-4
• MDL Number: MFCD04038285
• PubChem SID: 160975228
• PubChem CID: 2782326

CALCULATED PROPERTIES

• Acid pKa: 14.53527
• 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: 14.054937 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

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%