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407-38-5 molecular structure
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2,2,2-trifluoroethyl 2,2,2-trifluoroacetate

ChemBase ID: 8223
Molecular Formular: C4H2F6O2
Molecular Mass: 196.0478992
Monoisotopic Mass: 195.99589862
SMILES and InChIs

SMILES:
FC(F)(F)C(=O)OCC(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)OCC(F)(F)F
InChI:
InChI=1S/C4H2F6O2/c5-3(6,7)1-12-2(11)4(8,9)10/h1H2
InChIKey:
ZKUJOCJJXCPCFS-UHFFFAOYSA-N

Cite this record

CBID:8223 http://www.chembase.cn/molecule-8223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoroethyl 2,2,2-trifluoroacetate
IUPAC Traditional name
2,2,2-trifluoroethyl 2,2,2-trifluoroacetate
Synonyms
Trifluoroacetic acid trifluoroethyl ester
2,2,2-Trifluoroethyl 2,2,2-trifluoroethanoate
2,2,2-Trifluoroethyl trifluoroacetate 98%
2,2,2-Trifluoroethyl trifluoroacetate
2,2,2-Trifluoroethyl trifluoroacetate
2,2,2-三氟乙基 三氟乙酯
2,2,2-三氟乙基三氟乙酯
CAS Number
407-38-5
EC Number
206-985-5
MDL Number
MFCD00000418
Beilstein Number
1783427
PubChem SID
24857558
160971530
PubChem CID
67888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0099733  LogD (pH = 7.4) 2.0099733 
Log P 2.0099733  Molar Refractivity 23.8731 cm3
Polarizability 9.062806 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-65.5°C expand Show data source
-65°C expand Show data source
Boiling Point
54-55°C expand Show data source
55 °C(lit.) expand Show data source
55°C expand Show data source
Flash Point
0 °C expand Show data source
0°C expand Show data source
0°C(32°F) expand Show data source
32 °F expand Show data source
Density
1.464 expand Show data source
1.464 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.277 expand Show data source
1.2770 expand Show data source
n20/D 1.277(lit.) expand Show data source
Vapor Pressure
3.34 psi ( 20 °C) expand Show data source
Storage Warning
FLAMMABLE, CORROSIVE expand Show data source
Highly Flammable/Corrosive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
2924 expand Show data source
UN2924 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-34 expand Show data source
Safety Statements
16-26-27-36/37/39-45 expand Show data source
9-16-20-23-26-33-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H314 expand Show data source
H225-H314-H318 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 2924 3/PG 2 expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
CF3CO2CH2CF3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC7378 external link
Useful acylating agent: JOC., 55, 1959 (1990)
Sigma Aldrich - 292095 external link
Packaging
25 g in ampule

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • In the conversion of ketones to diazo ketones, was found to be superior to other acylating agents for activation of the ketone enolates to diazo transfer by sulfonyl azides: J. Org. Chem., 55, 1959 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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