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400-53-3 molecular structure
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trimethylsilyl 2,2,2-trifluoroacetate

ChemBase ID: 9737
Molecular Formular: C5H9F3O2Si
Molecular Mass: 186.2044696
Monoisotopic Mass: 186.03239072
SMILES and InChIs

SMILES:
FC(F)(F)C(=O)O[Si](C)(C)C
Canonical SMILES:
O=C(C(F)(F)F)O[Si](C)(C)C
InChI:
InChI=1S/C5H9F3O2Si/c1-11(2,3)10-4(9)5(6,7)8/h1-3H3
InChIKey:
VIYXXANHGYSBLY-UHFFFAOYSA-N

Cite this record

CBID:9737 http://www.chembase.cn/molecule-9737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethylsilyl 2,2,2-trifluoroacetate
IUPAC Traditional name
trimethylsilyl 2,2,2-trifluoroacetate
Synonyms
Trifluoroacetic acid trimethylsilyl ester
Trimethylsilyl trifluoroacetate
Trimethylsilyl trifluoroacetate
Trimethylsilyl trifluoroacetate 96%
三氟乙酸三甲基硅酯
三甲硅烷基三氟乙酸酯
CAS Number
400-53-3
EC Number
206-923-7
MDL Number
MFCD00000413
Beilstein Number
1773314
PubChem SID
160973044
24889542
PubChem CID
67863

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4329  LogD (pH = 7.4) 2.4329 
Log P 2.4329  Molar Refractivity 30.0666 cm3
Polarizability 13.338215 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)
Boiling Point
88-90 °C(lit.) expand Show data source
88-90°C expand Show data source
Flash Point
0°C expand Show data source
13 °C expand Show data source
55.4 °F expand Show data source
Density
1.078 expand Show data source
1.078 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.338 expand Show data source
1.3380 expand Show data source
n20/D 1.336 expand Show data source
n20/D 1.336(lit.) expand Show data source
Vapor Density
>1 (vs air) expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable 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
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
Risk Statements
11-34-37 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
TSCA Listed
false 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
GHS Precautionary statements
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), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2924 3/PG 2 expand Show data source
Purity
≥97.0% (T) expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
CF3CO2Si(CH3)3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC8977 external link
Reagent for ring opening of cyclopropyl ketones, M. Demuth et al, Helv. Chem. Acta., 64,2759, 1981
Sigma Aldrich - 91733 external link
Other Notes
For the ring opening of cyclopropyl ketones1; XeF2-mediated trifluoromethylation of aromatic compounds2
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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