2,2-difluoroethyl acetate

• ChemBase ID: 9126
• Molecular Formular: C4H6F2O2
• Molecular Mass: 124.0860464
• Monoisotopic Mass: 124.03358587
• SMILES: O(C(=O)C)CC(F)F
• Canonical SMILES: FC(COC(=O)C)F
• InChI: InChI=1S/C4H6F2O2/c1-3(7)8-2-4(5)6/h4H,2H2,1H3
• InChIKey: PFJLHSIZFYNAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethyl acetate
• IUPAC Traditional name: 2,2-difluoroethyl acetate
• Synonyms: 2,2-Difluoroethyl acetate 97%; 2,2-Difluoroethyl acetate

Database IDs

• CAS Number: 1550-44-3
• MDL Number: MFCD00069133
• PubChem SID: 160972433
• PubChem CID: 137074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3888841
• LogD (pH = 7.4): 0.3888841
• Log P: 0.3888841
• Molar Refractivity: 21.9732 cm^3
• Polarizability: 8.697917 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C
• Density: 1.203
• Refractive Index: 1.352; 1.3542

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 97%