butyl 2,2-difluoroacetate

• ChemBase ID: 94119
• Molecular Formular: C6H10F2O2
• Molecular Mass: 152.1392064
• Monoisotopic Mass: 152.064886
• SMILES: FC(C(=O)OCCCC)F
• Canonical SMILES: CCCCOC(=O)C(F)F
• InChI: InChI=1S/C6H10F2O2/c1-2-3-4-10-6(9)5(7)8/h5H,2-4H2,1H3
• InChIKey: GVBWFXWJTVAKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2,2-difluoroacetate
• IUPAC Traditional name: butyl 2,2-difluoroacetate
• Synonyms: Butyl 2,2-difluoroacetate 98%

Database IDs

• MDL Number: MFCD03094108
• PubChem SID: 162080774
• PubChem CID: 2773445

CALCULATED PROPERTIES

• Acid pKa: 18.01534
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6611214
• LogD (pH = 7.4): 1.6611214
• Log P: 1.6611214
• Molar Refractivity: 31.4252 cm^3
• Polarizability: 12.23336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant