3,3-difluoroprop-2-en-1-yl acetate

• ChemBase ID: 100183
• Molecular Formular: C5H6F2O2
• Molecular Mass: 136.0967464
• Monoisotopic Mass: 136.03358587
• SMILES: FC(=CCOC(=O)C)F
• Canonical SMILES: CC(=O)OCC=C(F)F
• InChI: InChI=1S/C5H6F2O2/c1-4(8)9-3-2-5(6)7/h2H,3H2,1H3
• InChIKey: SFMCWVFEKGYGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoroprop-2-en-1-yl acetate
• IUPAC Traditional name: 3,3-difluoroprop-2-en-1-yl acetate
• Synonyms: 3,3-Difluoroprop-2-en-1-yl acetate; 3,3-Difluoroallyl acetate

Database IDs

• CAS Number: 1597-40-6
• MDL Number: MFCD16170466
• PubChem SID: 162086429
• PubChem CID: 538005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.832948
• LogD (pH = 7.4): 0.832948
• Log P: 0.832948
• Molar Refractivity: 37.7051 cm^3
• Polarizability: 10.212513 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59°C/150mm
• Refractive Index: 1.4724

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold