2-(2,4-difluorophenyl)propan-2-ol

• ChemBase ID: 167401
• Molecular Formular: C9H10F2O
• Molecular Mass: 172.1719064
• Monoisotopic Mass: 172.06997138
• SMILES: c1c(ccc(c1F)C(O)(C)C)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(O)(C)C
• InChI: InChI=1S/C9H10F2O/c1-9(2,12)7-4-3-6(10)5-8(7)11/h3-5,12H,1-2H3
• InChIKey: SLTYBPUHHHXDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)propan-2-ol
• IUPAC Traditional name: 2-(2,4-difluorophenyl)propan-2-ol
• Synonyms: 2,4-Difluoro-α,α-dimethyl-benzenemethanol; 2-(2,4-Difluorophenyl)propan-2-ol

Database IDs

• CAS Number: 51788-81-9
• PubChem SID: 162261534
• PubChem CID: 10654761

CALCULATED PROPERTIES

• Acid pKa: 14.225299
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1884515
• LogD (pH = 7.4): 2.1884515
• Log P: 2.1884515
• Molar Refractivity: 42.3637 cm^3
• Polarizability: 15.869186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate

DETAILS

Toronto Research Chemicals - D445725

Intermediate in the preparation of antifungal agents.

REFERENCES

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