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68734-62-3 molecular structure
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trimethylsilyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

ChemBase ID: 12175
Molecular Formular: C7H9F9O3SSi
Molecular Mass: 372.2806888
Monoisotopic Mass: 371.98979566
SMILES and InChIs

SMILES:
[Si](OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)(C)C
Canonical SMILES:
FC(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)O[Si](C)(C)C)F
InChI:
InChI=1S/C7H9F9O3SSi/c1-21(2,3)19-20(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h1-3H3
InChIKey:
XMIPIKYUVSCYKT-UHFFFAOYSA-N

Cite this record

CBID:12175 http://www.chembase.cn/molecule-12175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethylsilyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
IUPAC Traditional name
trimethylsilyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
Synonyms
Trimethylsilyl nonafluorobutanesulfonate
Trimethylsilyl nonaflate
Trimethylsilyl perfluoro-1-butanesulfonate
Trimethylsilyl nonafluoro-1-butanesulfonate
Trimethylsilylnonaflate
Trimethylsilyl nonafluorobutanesulphonate 97%
三甲基硅基全氟-1-丁烷磺酸酯
三甲基硅基全氟丁基磺酸酯
三甲基硅基九氟-1-丁烷磺酸酯
CAS Number
68734-62-3
MDL Number
MFCD00210079
Beilstein Number
2166535
PubChem SID
160975482
PubChem CID
2778025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8245  LogD (pH = 7.4) 4.8245 
Log P 4.8245  Molar Refractivity 48.4328 cm3
Polarizability 21.148232 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
61 °C/13 mmHg(lit.) expand Show data source
70°C/12mm expand Show data source
Flash Point
111.2 °F expand Show data source
44 °C expand Show data source
Density
1.438 expand Show data source
1.438 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.344 expand Show data source
1.3440 expand Show data source
n20/D 1.344(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
TOXIC expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1993 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
3 expand Show data source
Risk Statements
10-34-37 expand Show data source
Safety Statements
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
H226-H314 expand Show data source
GHS Precautionary statements
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 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H9F9O3SSi expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 436968 external link
Application
Employed in the single-step preparation of mixed iodosobenzenesulfonates.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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