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330562-49-7 molecular structure
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1-(bromodifluoromethoxy)-2-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethane

ChemBase ID: 94856
Molecular Formular: C6Br2F12O3
Molecular Mass: 507.8512384
Monoisotopic Mass: 505.8022565
SMILES and InChIs

SMILES:
O(C(Br)(F)F)C(C(F)(OC(C(OC(F)(Br)F)(F)F)(F)F)F)(F)F
Canonical SMILES:
FC(C(OC(Br)(F)F)(F)F)(OC(C(OC(Br)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C6Br2F12O3/c7-5(17,18)22-3(13,14)1(9,10)21-2(11,12)4(15,16)23-6(8,19)20
InChIKey:
MYPXRCQEBQPETF-UHFFFAOYSA-N

Cite this record

CBID:94856 http://www.chembase.cn/molecule-94856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromodifluoromethoxy)-2-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethane
IUPAC Traditional name
1-(bromodifluoromethoxy)-2-[2-(bromodifluoromethoxy)-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethane
Synonyms
1,9-Dibromoperfluoro-2,5,8-trioxanonane
CAS Number
330562-49-7
MDL Number
MFCD03094159
PubChem SID
162081510
PubChem CID
2760317

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2760317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.476003  LogD (pH = 7.4) 7.476003 
Log P 7.476003  Molar Refractivity 30.5741 cm3
Polarizability 21.13839 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
52°C/25mm 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

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