ethyl 2,2-difluoropropanoate

• ChemBase ID: 19134
• Molecular Formular: C5H8F2O2
• Molecular Mass: 138.1126264
• Monoisotopic Mass: 138.04923594
• SMILES: C(=O)(C(C)(F)F)OCC
• Canonical SMILES: CCOC(=O)C(F)(F)C
• InChI: InChI=1S/C5H8F2O2/c1-3-9-4(8)5(2,6)7/h3H2,1-2H3
• InChIKey: ISVLDAIKRGXNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-difluoropropanoate
• IUPAC Traditional name: ethyl 2,2-difluoropropanoate
• Synonyms: Ethyl 2,2-difluoropropionate; Ethyl 2,2-difluoropropanoate; 2,2-Difluoropropionic acid ethyl ester

Database IDs

• CAS Number: 28781-85-3
• MDL Number: MFCD06657970
• PubChem SID: 160982441
• PubChem CID: 2761188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1709871
• LogD (pH = 7.4): 1.1709871
• Log P: 1.1709871
• Molar Refractivity: 27.3037 cm^3
• Polarizability: 10.457976 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 24°C/20mm; 24-25°C/20mm
• Flash Point: 35°C
• Density: 1.102
• Refractive Index: 1.351

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%