(1S)-1-(3,4-difluorophenyl)ethan-1-ol

• ChemBase ID: 98147
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: Fc1cc(ccc1F)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc(c(c1)F)F)O
• InChI: InChI=1S/C8H8F2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5,11H,1H3/t5-/m0/s1
• InChIKey: WSIJRUFDDILTTN-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3,4-difluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3,4-difluorophenyl)ethanol
• Synonyms: (1S)-1-(3,4-difluorophenyl)ethan-1-ol; (R)-3,4-Difluoro-alpha-methylbenzyl alcohol; (1R)-1-(3,4-Difluorophenyl)ethan-1-ol

Database IDs

• CAS Number: 126534-41-6
• MDL Number: MFCD09863749
• PubChem SID: 162084607
• PubChem CID: 14653158

CALCULATED PROPERTIES

• Acid pKa: 14.638594
• 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: 14.052956 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C/0.5mm
• Flash Point: 68°C
• Hydrophobicity(logP): 1.629

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%