1,1,1,3,3,3-hexafluoropropan-2-yl (2E)-but-2-enoate

• ChemBase ID: 11976
• Molecular Formular: C7H6F6O2
• Molecular Mass: 236.1117592
• Monoisotopic Mass: 236.02719875
• SMILES: C(=O)(/C=C/C)OC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: C/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H6F6O2/c1-2-3-4(14)15-5(6(8,9)10)7(11,12)13/h2-3,5H,1H3/b3-2+
• InChIKey: DCARLDZSCMKDNZ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoropropan-2-yl (2E)-but-2-enoate; 1,1,1,3,3,3-hexafluoropropan-2-yl but-2-enoate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoropropan-2-yl (2E)-but-2-enoate; 1,1,1,3,3,3-hexafluoropropan-2-yl but-2-enoate
• Synonyms: Hexafluoroisopropyl crotonate; Hexafluoroisopropyl crotonate 99%

Database IDs

• CAS Number: 135771-94-7
• MDL Number: MFCD02093322
• PubChem SID: 160975283
• PubChem CID: 5709610

CALCULATED PROPERTIES

• Acid pKa: 15.017307
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2687693
• LogD (pH = 7.4): 3.2687693
• Log P: 3.2687693
• Molar Refractivity: 38.3044 cm^3
• Polarizability: 13.767909 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63°C/115mm
• Density: 1.3; 1.30

Safety Information

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

Product Information

• Purity: 99%