Bis(trimethylsilyl)trifluoroacetamide structure

3D Mol Similar

Bis(trimethylsilyl)trifluoroacetamide

: Iupac Name：trimethylsilyl (1Z)-2,2,2-trifluoro-N-trimethylsilylethanimidate; CAS No.: 25561-30-2; Molecular Weight：257.403; Modify Date.: 2023-03-27 07:54; Introduction: Used for synthesis of pharmaceutical intermediates. View more+

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1. Names and Identifiers

: 1.1 Name; Bis(trimethylsilyl)trifluoroacetamide; 1.2 Synonyms; 2,2,2-Trifluoro-N,N-bis(trimethylsilyl)acetamide 247-103-9 8 Reaction vial,capacity Acetamide, 2,2,2-trifluoro-N,N-bis(trimethylsilyl)- Acetamide, 2,2,2-trifluoro-O,N-bis(trimethylsilyl)- Acetamide, N,N,2-trifluoro-2,2-bis(trimethylsilyl)- Bis(trimethylsilyl)trifluoroacetamide for gas chromatography BSTFA bstfa + tmcs bstfa kit EINECS 247-103-9 Ethanimidic acid, 2,2,2-trifluoro-N-(trimethylsilyl)-, trimethylsilyl ester MFCD00008269 N,N,2-Trifluoro-2,2-bis(trimethylsilyl)acetamide N,N-bis(trimethylsilyl)-2,2,2-trifluoroacetamide N,O-Bis(trimethylsily)trifluoroamide N,O-Bis(trimethylsilyl)trifluoroacetamide Kit BSTFA 1 mL × Bis(trimethylsilyl) N,O-bis-TMS-trifluoroacetamide N,O-BSTFA REGISIL RC-1 REGISIL RC-2 REGISIL RC-3 REGISIL(R) RC-1; View all

1.3 CAS No.: 25561-30-2

1.4 CID: 9601896

1.5 EINECS(EC#): 247-103-9

1.6 Molecular Formula: C8H18F3NOSi2 (isomer)

1.7 Inchi: InChI=1S/C8H18F3NOSi2/c1-14(2,3)12-7(8(9,10)11)13-15(4,5)6/h1-6H3/b12-7-

1.8 InChIkey: XCOBLONWWXQEBS-GHXNOFRVSA-N

1.9 Canonical Smiles: C[Si](C)(C)N=C(C(F)(F)F)O[Si](C)(C)C

1.10 Isomers Smiles: C[Si](C)(C)/N=C(/C(F)(F)F)\O[Si](C)(C)C

2. Properties

2.1 Density: 0.96

2.1 Melting point: -10℃

2.1 Boiling point: 142℃

2.1 Refractive index: 1.3829-1.3849

2.1 Flash Point: 23℃

2.1 Precise Quality: 257.08800

2.1 PSA: 21.59000

2.1 logP: 3.63360

2.1 Solubility: Miscible with chloroform.

2.2 Appearance: Colorless to pale yellow Liquid

2.3 Storage: 2-8℃

2.4 Chemical Properties: Clear to yellowish clear liquid

2.5 Color/Form: Colorless to pale yellow

2.6 pKa: 1.82±0.50(Predicted)

2.7 Water Solubility: hydrolyses.Miscible with chloroform.

2.8 Stability: Stable under normal temperatures and pressures.

2.9 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A silyl ether that is the N,O-bis(trimethylsilyl) derivative of trifluoroacetamide. N,O-bis(trimethylsilyl)trifluoroacetamide is a derivatisation agent used in gas chromatography/mss spectrometry applications. Bis(trimethylsilyl)trifluoroacetamideSupplier

3.2 Usage: Used for synthesis of pharmaceutical intermediates.

4. Safety and Handling

4.1 Symbol: GHS02;GHS05;GHS07;

4.1 Hazard Codes: C

4.1 Signal Word: DANGER

4.1 Risk Statements: R10;R34

4.1 Safety Statements: S16;S26;S36/37/39;S45

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H225; H302; H314

4.1 RIDADR: UN 2924 3/PG 3

4.1 Caution Statement: P280-P305 + P351 + P338-P310

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?C,F,T
Risk Statements: 11-34-10-35-14
R10:Flammable.?
R11:Highly flammable.?
R14 :Reacts violently with water.?
R34:Causes burns.?
R35:Causes severe burns.
Safety Statements: 26-36/37/39-45-16
S16:Keep away from sources of ignition.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

4.2 Sensitive: Moisture Sensitive

4.3 Specification: ?Bis(trimethylsilyl)trifluoroacetamide , its cas register number is 25561-30-2. It also can be called N,O-Bis(trimethylsilyl)trifluoroacetamide ; Trimethylsilyl 2,2,2-trifluoro-N-(trimethylsilyl)acetimidate ; and BSTFA . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product:?Do not induce vomiting. Get medical aid immediately. Notes to physician: Treat supportively and symptomatically.
In addition, Bis(trimethylsilyl)trifluoroacetamide (CAS NO.25561-30-2) is?air sensitive and moisture sensitive. It is not compatible with strong oxidizing agents, acids, bases, and you must not take it with incompatible materials, ignition sources, exposure to air, exposure to moist air or water. And also prevent it to broken down into hazardous decomposition products:?Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen fluoride gas, silicon dioxide.; View all

4.4 Toxicity: ?Bis(trimethylsilyl)trifluoroacetamide (CAS NO.25561-30-2) hasn't been listed as a carcinogen by NTP, IARC, ACGIH, or CA Prop 65. And the toxicological properties have not been fully investigated. You can see actual entry in RTECS for complete information.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H225 Highly flammable liquid and vapour H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

25561-30-2Total: 2 Synthesis Route

75-77-4 202 Suppliers

354-38-1 190 Suppliers

25561-30-2 215 Suppliers

Literatures:
Chemische Berichte, , vol. 103, p. 553 - 560
Yield: null

354-32-5 22 Suppliers

1070-89-9 142 Suppliers

25561-30-2 215 Suppliers

Literatures:
Chemische Berichte, , vol. 109, p. 2542 - 2546
Yield: null

8. Precursor and Product

precursor:

354-38-1

354-32-5

1070-89-9

75-77-4

product :

53358-36-4

55982-15-5

56653-26-0

2641-79-4

27248-04-0

18037-10-0

4520-29-0

2078-13-9

2078-18-4

33581-77-0

16883-61-7

55520-89-3

6651-39-4

2078-12-8

62374-32-7

38053-91-7

2117-23-9

17242-85-2

67014-25-9

354-38-1

16844-99-8

18748-91-9

7288-28-0

3553-95-5

7057-43-4

6651-40-7

View all

9. Other Information

9.0 Usage: N,O-Bis(trimethylsilyl)trifluoroacetamide is used as a derivatization reagent for gas chromatography and mass-spectrometry analysis of phenolic acids in fruits. It is also used as a reactant in the preparation of pyrimidinone ribosides and analogs which shows anti-tumor properties. It plays as an important role as a reagent for the regioselective desulfation of polysaccharide sulfates. Furthermore, it is used to prepare trimethylsilyl ethers of carbohydrates and alcohols.

9.1 Usage: N,O-Bis(trimethylsilyl)trifluoroacetamide is a powerful silylation reagent useful in GC and GC-MS for the derivatization of a wide range of functional groups under mild conditions. N,O. It is also used in HPLC- electrochemical detection assay of 8-oxo-deoxyguanosine and?8-oxo-guanine.

9.2 Usage: N,O-Bis(trimethylsilyl)trifluoroacetamide is used for analytical purposes or as a chemical reagent for synthesis of more complex molecules. It is silylation reagent useful in GC and GC-MS for the derivatization of a wide range of functional groups under mild conditions. It is also used as DAT inhibitor and a SLC6A2 inhibitor. It is routinely used to derivatize carboxylic acids, phenols, steroids, amines, alcohols, and alkaloids and amides.

9.3 Mesh: Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)

9.4 Mesh Entry Terms: BSTFA|N,O-bis(TMS)3FAN

10. Computational chemical data

Molecular Weight: 257.403g/mol
Molecular Formula: C₈H₁₈F₃NOSi₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 257.08790175
Monoisotopic Mass: 257.08790175
Complexity: 250
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 21.6
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceByIYwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHxABAEAAAAABgBBCAAAAAAEgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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bis(trimethylsilyl)trifluoroacetamide CAS 25561-30-2