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60644-92-0 molecular structure
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4,5-dichloro-4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxolane

ChemBase ID: 100390
Molecular Formular: C5Cl2F8O2
Molecular Mass: 314.9455256
Monoisotopic Mass: 313.91476036
SMILES and InChIs

SMILES:
O1C(OC(C1(F)Cl)(F)Cl)(C(F)(F)F)C(F)(F)F
Canonical SMILES:
FC(C1(OC(C(O1)(F)Cl)(F)Cl)C(F)(F)F)(F)F
InChI:
InChI=1S/C5Cl2F8O2/c6-2(8)3(7,9)17-1(16-2,4(10,11)12)5(13,14)15
InChIKey:
PQTSJAIWJYMBOX-UHFFFAOYSA-N

Cite this record

CBID:100390 http://www.chembase.cn/molecule-100390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dichloro-4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxolane
IUPAC Traditional name
4,5-dichloro-4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxolane
Synonyms
2,2-Bis(trifluoromethyl)-4,5-dichloro-4,5-difluoro-1,3-dioxolane
4,5-Dichloroperfluoro(2,2-dimethyl-1,3-dioxolane)
CAS Number
60644-92-0
MDL Number
MFCD01937893
PubChem SID
162086299
PubChem CID
162919

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 162919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4860773  LogD (pH = 7.4) 4.4860773 
Log P 4.4860773  Molar Refractivity 38.6322 cm3
Polarizability 14.831554 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
88-90°C expand Show data source
Density
1.587 expand Show data source
Storage Warning
Flammable/Toxic/Irritant/Moisture Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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