2-(2,4-difluorophenyl)prop-2-en-1-ol

• ChemBase ID: 167402
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: c1c(ccc(c1F)C(=C)CO)F
• Canonical SMILES: OCC(=C)c1ccc(cc1F)F
• InChI: InChI=1S/C9H8F2O/c1-6(5-12)8-3-2-7(10)4-9(8)11/h2-4,12H,1,5H2
• InChIKey: JONDTFNGQQZTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)prop-2-en-1-ol
• IUPAC Traditional name: 2-(2,4-difluorophenyl)prop-2-en-1-ol
• Synonyms: 2,4-Difluoro-β-methylene-benzeneethanol; 2-(2,4-Difluorophenyl)-2-propen-1-ol

Database IDs

• CAS Number: 141113-36-2
• PubChem SID: 162261535
• PubChem CID: 10986686

CALCULATED PROPERTIES

• Acid pKa: 14.96516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0139751
• LogD (pH = 7.4): 2.0139751
• Log P: 2.0139751
• Molar Refractivity: 42.2338 cm^3
• Polarizability: 15.690404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - D445730

Intermediate in the preparation of antifungal agents.

REFERENCES

• Saksena, A., et al.: Bioorg. Med. Chem. Lett., 4, 2023 (1994)