1-ethenyl-4-{[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]methyl}benzene

• ChemBase ID: 8820
• Molecular Formular: C12H10F6O
• Molecular Mass: 284.1976192
• Monoisotopic Mass: 284.06358426
• SMILES: c1c(ccc(c1)COC(C(F)(F)F)C(F)(F)F)C=C
• Canonical SMILES: C=Cc1ccc(cc1)COC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H10F6O/c1-2-8-3-5-9(6-4-8)7-19-10(11(13,14)15)12(16,17)18/h2-6,10H,1,7H2
• InChIKey: BCHKYDBUHXYDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-{[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]methyl}benzene
• IUPAC Traditional name: 1-ethenyl-4-{[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]methyl}benzene
• Synonyms: 4-Vinylbenzyl hexafluoroisopropyl ether; 4-Vinylbenzyl 2H-perfluoroprop-2-yl ether

Database IDs

• CAS Number: 111158-92-0
• MDL Number: MFCD00080684
• PubChem SID: 160972127
• PubChem CID: 2778075

CALCULATED PROPERTIES

• Acid pKa: 15.08941
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.555684
• LogD (pH = 7.4): 4.555684
• Log P: 4.555684
• Molar Refractivity: 57.8818 cm^3
• Polarizability: 20.80706 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%