heptafluoropropan-2-yl prop-2-enoate

• ChemBase ID: 11973
• Molecular Formular: C6H3F7O2
• Molecular Mass: 240.0756424
• Monoisotopic Mass: 240.00212688
• SMILES: O=C(C=C)OC(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: C=CC(=O)OC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C6H3F7O2/c1-2-3(14)15-4(7,5(8,9)10)6(11,12)13/h2H,1H2
• InChIKey: JTCVKNUSIGHJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluoropropan-2-yl prop-2-enoate
• IUPAC Traditional name: heptafluoropropan-2-yl prop-2-enoate
• Synonyms: Heptafluoroisopropyl acrylate; Heptafluoroisopropyl acrylate; Heptafluoroprop-2-yl acrylate; 1,1,1,2,3,3,3-Heptafluoroprop-2-yl prop-2-enoate; Perfluoroisopropyl acrylate

Database IDs

• CAS Number: 13057-08-4
• MDL Number: MFCD00274356
• PubChem SID: 160975280
• PubChem CID: 83092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.452781
• LogD (pH = 7.4): 3.452781
• Log P: 3.452781
• Molar Refractivity: 32.7173 cm^3
• Polarizability: 12.195421 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-87°C
• Density: 1.4
• Refractive Index: 1.312; 1.3120

Safety Information

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

Product Information

• Purity: 98%