1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl prop-2-enoate

• ChemBase ID: 11978
• Molecular Formular: C7H6F6O2
• Molecular Mass: 236.1117592
• Monoisotopic Mass: 236.02719875
• SMILES: C(=O)(C=C)OC(C(F)(F)F)(C(F)(F)F)C
• Canonical SMILES: C=CC(=O)OC(C(F)(F)F)(C(F)(F)F)C
• InChI: InChI=1S/C7H6F6O2/c1-3-4(14)15-5(2,6(8,9)10)7(11,12)13/h3H,1H2,2H3
• InChIKey: ZGCKGVIUMPSSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl prop-2-enoate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl prop-2-enoate
• Synonyms: Hexafluoro-2-methylisopropyl acrylate; 1,1,1,3,3,3-Hexafluoro-2-methylisopropyl acrylate

Database IDs

• CAS Number: 53038-41-8
• MDL Number: MFCD03094206
• PubChem SID: 160975285
• PubChem CID: 2778248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.162711
• LogD (pH = 7.4): 3.162711
• Log P: 3.162711
• Molar Refractivity: 37.2691 cm^3
• Polarizability: 13.768032 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-61°C/190mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%