CAS 77377-52-7 N-Methyl-N-(tert-butyldimethylsilyl)trifluoroacetamide (HCID 2724275)

기본 정보

CAS: 77377-52-7
표준 SMILES: CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C
InChIKey: QRKUHYFDBWGLHJ-UHFFFAOYSA-N
분자식: C9H18F3NOSi
평균 분자량: 241.33 g/mol
단동위원소 질량: 241.11097539

개요

N-(tert-butyldimethylsilyl)-N-methyltrifluoroacetamide is an N-silyl compound that is N-methyltrifluoroacetamide in which the amide nitrogen is replaced by a tert-butyldimethylsilyl group. It has a role as a chromatographic reagent. It is a trifluoroacetamide, a monocarboxylic acid amide and a N-silyl compound.

이름 및 식별자

우선 이름: N-Methyl-N-(tert-butyldimethylsilyl)trifluoroacetamide
IUPAC: N-[tert-butyl(dimethyl)silyl]-2,2,2-trifluoro-N-methylacetamide
영어명: N-(tert-Butyldimethylsilyl)-N-methyl-trifluoroacetamide
분자식: C9H18F3NOSi
분자량: 241.33

이름 및 동의어

77377-52-7MtbstfaN-(tert-Butyldimethylsilyl)-N-methyltrifluoroacetamideN-methyl-N-(tert-butyldimethylsilyl)trifluoroacetamideCHEBI:85060DTXSID50998589Acetamide, N-[(1,1-dimethylethyl)dimethylsilyl]-2,2,2-trifluoro-N-methyl-Acetamide, N-((1,1-dimethylethyl)dimethylsilyl)-2,2,2-trifluoro-N-methyl-RefChem:830615DTXCID501774885616-455-9n-(tert-butyldimethylsilyl)-n-methyl-trifluoroacetamide

이름 더 보기

DK398tbstfaMBDSTFADKFELEX0083MTBSTFA=TBSTFAMTBSTFA AND TBDMCSDEUTERO-REGISIL-D18MTBSTFA AND TBDMSCLN-(tert-Butyldimethy

N-(tert-butyldimethylsilyl)-2,2,2-trifluoro-N-methylacetamideN-tert-Butyldimethylsilyl-N-methyltrifluoroacetamideMFCD00009671N-[tert-butyl(dimethyl)silyl]-2,2,2-trifluoro-N-methylacetamiden-(t-butyldimethylsilyl)-n-methyltrifluoroacetamiden-methyl-n-(t-butyldimethylsilyl)trifluoroacetamideN-Methyl-N-(tert-butyldimethylsilyl)-1,1,1-trifluoroacetamideS11050

물성

구조 계산 물성

극성 표면적: 20.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 255

실험 및 물리화학적 성질

Chemical ClassesMetals -> Metalloid Compounds (Silicon)

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

끓는 점: 172 · 172-175 °C(lit.)
밀도: 1.036 g/mL · 1.036 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.402(lit.)
인화점: 127 °F · 127 °F
저장 조건: 2 · 2-8°C
용해도: 에 용해됨 대부분의 비양성자성 유기용매.
산도 계수 (pKa): -1.5 · -1.50±0.70(Predicted)
물리적 상태: 액체
Specific Gravity: 1.023 · 1.023
색상: 무색투명~미황색
수용성: 물에서 분해되다
BRN: 3606546 · 3606546
InChI: 1S/C9H18F3NOSi/c1-8(2,3)15(5,6)13(4)7(14)9(10,11)12/h1-6H3
InChIKey: QRKUHYFDBWGLHJ-UHFFFAOYSA-N
SMILES: CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationN-t-Butyldimethylsilyl-N-methyltrifluoroacetamide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryReadily hydrolyzes; A skin and strong eye irritant; [Sigma-Aldrich MSDS] See N-Methyl-N-(trimethylsilyl)trifluoroacetamide. See N-Methyl-bis(trifluoroacetamide).

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
tsca: No
ridadr: UN 1993 3/PG 3
HS 번호: 2931 90 00
risk_code: 10-36/37/38
hazard_code: Xi,F
safety_code: 26-36-16-37/39-36/37/39
포장분류: III
위험 등급: 3
F 고인화성물질: 10-21
위험 참고 사항: Flammable
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2

화학 및 산업

응용 분야 · 2건

용도N-(tert-Butyldimethylsilyl)-N-methyl-trifluoroacetamide is a silylating agent used in the derivatization of various organic compounds (such as amino acids) for gas chromatogography-mass spectrometry (GC-MS) analysis.

일반 설명N-tert-Butyldimethylsilyl-N-methyltrifluoroacetamide is a silylating reagent which replaces the active hydrogen with tert-Butyldimethylsilyl group. The tert-Butyldimethylsilyl derivatives are found to be more resistant to hydrolysis and stable compared to trimethylsilyl (TMS) derivatives. This reagent is suitable for GC-MS analysis since it produces mass spectra, which can be easily interpreted. It is widely used for the silylation of different alcohols, thiols, phenols, carboxylic acids, amines, and amides.

제조 방법

obtained in 91% yield by reaction of N-methyl-2,2,2-trifluoroacetamide (1.0 equiv) in benzene and acetonitrile (1:1 v/v) with NaH (1.0 equiv) and then with t-BuMe2SiCl (1.2 equiv) at 4°C.

공급사100 곳

山东玖玥生物科技有限公司15553333686

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

화합물 노트

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N-Methyl-N-(tert-butyldimethylsilyl)trifluoroacetamide