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67490-36-2 molecular structure
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1,1,2,2,3,3-hexafluoro-1-(trifluoromethoxy)propane

ChemBase ID: 99031
Molecular Formular: C4HF9O
Molecular Mass: 236.0357688
Monoisotopic Mass: 235.98836863
SMILES and InChIs

SMILES:
O(C(F)(F)F)C(F)(C(C(F)F)(F)F)F
Canonical SMILES:
FC(C(C(OC(F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C4HF9O/c5-1(6)2(7,8)3(9,10)14-4(11,12)13/h1H
InChIKey:
GGGJFCBJUNVNMG-UHFFFAOYSA-N

Cite this record

CBID:99031 http://www.chembase.cn/molecule-99031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2,2,3,3-hexafluoro-1-(trifluoromethoxy)propane
IUPAC Traditional name
1,1,2,2,3,3-hexafluoro-1-(trifluoromethoxy)propane
Synonyms
1,1,2,2,3,3-Hexafluoro-1-(trifluoromethoxy)propane
1H-Perfluoro(4-oxapentane)
CAS Number
67490-36-2
PubChem SID
162085332
PubChem CID
45075664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 45075664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.438456  H Acceptors
H Donor LogD (pH = 5.5) 3.7284493 
LogD (pH = 7.4) 3.7284493  Log P 3.7284493 
Molar Refractivity 19.4131 cm3 Polarizability 9.245452 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
23-34°C expand Show data source
Flash Point
none°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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