2,2,3,3-tetrafluoropropyl 2-fluoroprop-2-enoate

• ChemBase ID: 97950
• Molecular Formular: C6H5F5O2
• Molecular Mass: 204.094716
• Monoisotopic Mass: 204.0209705
• SMILES: FC(=C)C(=O)OCC(C(F)F)(F)F
• Canonical SMILES: FC(=C)C(=O)OCC(C(F)F)(F)F
• InChI: InChI=1S/C6H5F5O2/c1-3(7)4(12)13-2-6(10,11)5(8)9/h5H,1-2H2
• InChIKey: OOPSTBSKXWPLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoropropyl 2-fluoroprop-2-enoate
• IUPAC Traditional name: 2,2,3,3-tetrafluoropropyl 2-fluoroprop-2-enoate
• Synonyms: 2,2,3,3-Tetrafluoropropyl-2'-fluoroacrylate

Database IDs

• CAS Number: 96250-37-2
• MDL Number: MFCD01696283
• PubChem SID: 162084427
• PubChem CID: 2782529

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0067627
• LogD (pH = 7.4): 2.0067627
• Log P: 2.0067627
• Molar Refractivity: 31.4918 cm^3
• Polarizability: 11.994978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C/30mm
• Density: 1.418
• Refractive Index: 1.36

Safety Information

• Storage Warning: Irritant