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17787-40-5 molecular structure
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tetramethylazanium tetrahydrate fluoride

ChemBase ID: 9952
Molecular Formular: C4H20FNO4
Molecular Mass: 165.2043032
Monoisotopic Mass: 165.13763635
SMILES and InChIs

SMILES:
C[N+](C)(C)C.[F-].O.O.O.O
Canonical SMILES:
C[N+](C)(C)C.O.O.O.O.[F-]
InChI:
InChI=1S/C4H12N.FH.4H2O/c1-5(2,3)4;;;;;/h1-4H3;1H;4*1H2/q+1;;;;;/p-1
InChIKey:
HQFTZNVQVRRDLN-UHFFFAOYSA-M

Cite this record

CBID:9952 http://www.chembase.cn/molecule-9952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetramethylazanium tetrahydrate fluoride
IUPAC Traditional name
tetramethylammonium tetrahydrate fluoride
tetramethylammonium ion tetrahydrate fluoride
Synonyms
Tetramethylammonium fluoride tetrahydrate
Tetramethylammonium fluoride tetrahydrate
Tetramethylammonium fluoride tetrahydrate 98%
四甲基氟化铵 四水合物
四甲基氟化铵四水合物
CAS Number
17787-40-5
EC Number
206-769-0
MDL Number
MFCD00149968
Beilstein Number
3916184
PubChem SID
160973259
24846756
PubChem CID
2723808

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.9721673  LogD (pH = 7.4) -3.9721673 
Log P -3.9721673  Molar Refractivity 35.9017 cm3
Polarizability 9.572162 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39-42 °C(lit.) expand Show data source
39-42°C expand Show data source
42-46°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Harmful expand Show data source
Hygroscopic expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 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
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
22-24/25-26-27 expand Show data source
26-36/37-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CH3)4N(F) · 4H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 107212 external link
Packaging
5 g in glass bottle
Application
Reactant for:
• Homocoupling of aryl halides via a palladium catalyzed mechanism1
• Cross-coupling reactions with alkenylsilanols2
• Fluorination of dichloronitrobenzene3Used as:
• Reversible absorbing agent for large quantities of hydrogen sulfide in the liquid state4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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