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81190-28-5 molecular structure
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2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane

ChemBase ID: 9018
Molecular Formular: C7H5F9O
Molecular Mass: 276.0996288
Monoisotopic Mass: 276.01966876
SMILES and InChIs

SMILES:
C(C(C(C(CC1OC1)(F)F)(F)F)(F)F)(F)(F)F
Canonical SMILES:
FC(C(C(C(F)(F)F)(F)F)(F)F)(CC1OC1)F
InChI:
InChI=1S/C7H5F9O/c8-4(9,1-3-2-17-3)5(10,11)6(12,13)7(14,15)16/h3H,1-2H2
InChIKey:
WUKHWLIEBSRTRH-UHFFFAOYSA-N

Cite this record

CBID:9018 http://www.chembase.cn/molecule-9018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane
IUPAC Traditional name
2-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxirane
Synonyms
3-(Perfluoro-n-butyl)-1,2-propenoxide
4,4,5,5,6,6,7,7,7-Nonafluoro-1,2-epoxyheptane
3-(Nonafluoro-n-butyl)-1,2-propenoxide
CAS Number
81190-28-5
MDL Number
MFCD00236085
PubChem SID
160972325
PubChem CID
2775819

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3401191  LogD (pH = 7.4) 3.3401191 
Log P 3.3401191  Molar Refractivity 34.6196 cm3
Polarizability 13.425637 Å3 Polar Surface Area 12.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
52°C/41mm expand Show data source
Density
1.545 expand Show data source
Refractive Index
1.318 expand Show data source
Storage Warning
IRRITANT expand Show data source
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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