ethyl 2,2-difluoro-3-methylbutanoate

• ChemBase ID: 797719
• Molecular Formular: C7H12F2O2
• Molecular Mass: 166.1657864
• Monoisotopic Mass: 166.08053606
• SMILES: C(=O)(C(C(C)C)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(C(C)C)(F)F
• InChI: InChI=1S/C7H12F2O2/c1-4-11-6(10)7(8,9)5(2)3/h5H,4H2,1-3H3
• InChIKey: BSFZCZWHESWEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoro-3-methylbutanoate
• IUPAC Traditional name: ethyl 2,2-difluoro-3-methylbutanoate
• Synonyms: Ethyl 2,2-Difluoro-3-methyl-butyrate

Database IDs

• CAS Number: 165544-22-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2871838
• LogD (pH = 7.4): 2.2871838
• Log P: 2.2871838
• Molar Refractivity: 36.1889 cm^3
• Polarizability: 14.022864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%