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74427-22-8 molecular structure
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2,2-difluoroethyl trifluoromethanesulfonate

ChemBase ID: 9127
Molecular Formular: C3H3F5O3S
Molecular Mass: 214.111136
Monoisotopic Mass: 213.97230606
SMILES and InChIs

SMILES:
S(=O)(=O)(C(F)(F)F)OCC(F)F
Canonical SMILES:
FC(COS(=O)(=O)C(F)(F)F)F
InChI:
InChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2
InChIKey:
NKULBUOBGILEAR-UHFFFAOYSA-N

Cite this record

CBID:9127 http://www.chembase.cn/molecule-9127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-difluoroethyl trifluoromethanesulfonate
IUPAC Traditional name
2,2-difluoroethyl trifluoromethanesulfonate
Synonyms
2,2-Difluoroethyl trifluoromethanesulfonate
2,2-Difluoroethyl trifluoromethanesulphonate 98%
CAS Number
74427-22-8
MDL Number
MFCD02093342
PubChem SID
160972434
PubChem CID
2774089

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774089 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9923335  LogD (pH = 7.4) 1.9923335 
Log P 1.9923335  Molar Refractivity 26.0246 cm3
Polarizability 11.289987 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118-120°C expand Show data source
Flash Point
none°C expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
Toxic/Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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