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122193-68-4 molecular structure
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2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]methyl}oxirane

ChemBase ID: 8233
Molecular Formular: C11H9F13O2
Molecular Mass: 420.1672016
Monoisotopic Mass: 420.03949639
SMILES and InChIs

SMILES:
O1C(COCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C1
Canonical SMILES:
FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOCC1OC1)F
InChI:
InChI=1S/C11H9F13O2/c12-6(13,1-2-25-3-5-4-26-5)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h5H,1-4H2
InChIKey:
DRSDQADBHIDJCU-UHFFFAOYSA-N

Cite this record

CBID:8233 http://www.chembase.cn/molecule-8233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]methyl}oxirane
IUPAC Traditional name
2-{[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]methyl}oxirane
Synonyms
3-[2-(Perfluorohexyl)ethoxy]-1,2-epoxypropane
CAS Number
122193-68-4
MDL Number
MFCD00143020
PubChem SID
160971540
PubChem CID
533993

DATA SOURCES

DATA SOURCES

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Matrix Scientific
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Data Source Data ID
PubChem 533993 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.694429  LogD (pH = 7.4) 4.694429 
Log P 4.694429  Molar Refractivity 54.9991 cm3
Polarizability 21.304607 Å3 Polar Surface Area 21.76 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
MSDS Link
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TSCA Listed
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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