2-fluoro-2-methylpropan-1-ol

• ChemBase ID: 169157
• Molecular Formular: C4H9FO
• Molecular Mass: 92.1120632
• Monoisotopic Mass: 92.06374313
• SMILES: C(O)C(F)(C)C
• Canonical SMILES: OCC(F)(C)C
• InChI: InChI=1S/C4H9FO/c1-4(2,5)3-6/h6H,3H2,1-2H3
• InChIKey: VQDNMKWCOYVVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-2-methylpropan-1-ol
• IUPAC Traditional name: 2-fluoro-2-methylpropan-1-ol
• Synonyms: 2-Fluoro-2-methylpropan-1-ol; 2-Fluoro-2-methyl-1-propanol

Database IDs

• CAS Number: 3109-99-7
• PubChem SID: 162263289
• PubChem CID: 11126179

CALCULATED PROPERTIES

• Acid pKa: 14.057721
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.37956437
• LogD (pH = 7.4): 0.3795643
• Log P: 0.37956437
• Molar Refractivity: 21.9185 cm^3
• Polarizability: 8.485002 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F593755

β-fluorinated alcohol used as a building block in the preparation of ethers, esters as well as in other organic synthesis.

REFERENCES

• Chaabouni, M.M. et al.: J. Fluor. Chem., 47, 155 (1990)