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111158-92-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:8820 http://www.chembase.cn/molecule-8820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
111158-92-0
MDL Number
MFCD00080684
PubChem SID
160972127
PubChem CID
2778075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.08941  H Acceptors
H Donor LogD (pH = 5.5) 4.555684 
LogD (pH = 7.4) 4.555684  Log P 4.555684 
Molar Refractivity 57.8818 cm3 Polarizability 20.80706 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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