N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide (HCID 388544)

이름 및 식별자

우선 이름: N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
IUPAC: N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
영어명: 2-[N,N-BIS(TRIFLUOROMETHANESULFONYL)AMINO]-5-CHLOROPYRIDINE
분자식: C7H3ClF6N2O4S2
분자량: 392.68

이름 및 동의어

N-(5-Chloro-2-pyridyl)triflimideN-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamideRefChem:828151629-110-2145100-51-22-[N,N-Bis(Trifluoromethylsulphonyl)amino]-5-chloropyridine2-[N,N-Bis(trifluoromethanesulfonyl)amino]-5-chloropyridineN-(5-Chloro-2-pyridyl)bis(trifluoromethanesulfonimide)Comins' Reagent2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridineMFCD00191833N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

이름 더 보기

CominsN,N-BIS(TRIFLUOROMETHYLSULFONYL)-5-CHLORO-2-PYRIDYLAMINEN-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-Comins'reagent

Comins Triflating ReagentMethanesulfonamide, N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-NSC683533NSC-683533WS933U9U66N-(5-chloro-2-pyridyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamideN-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamideN,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridinamine

데이터베이스 식별자

CAS: 145100-51-2
PubChem CID: 388544
DTXSID: DTXSID40327763
UNII: WS933U9U66
EC Number: 629-110-2
Nikkaji: J782.013E

물성

구조 계산 물성

XLogP: 3
극성 표면적: 101 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 12
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 561

물리화학적 성질

녹는점: 45 · 45-47 °C(lit.)
끓는 점: 77 · 77-90°C/0.2mmHg
밀도: 1.892 · 1.892±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 벤젠(약간 용해됨)에 용해됨
물리적 상태: 고체
산도 계수 (pKa): -7.71 · -7.71±0.10(Predicted)
색상: 노란색
수용성: 물과 반응합니다.
BRN: 5833971 · 5833971
안정성: 습기에 민감하고 DMSO 용액에서 불안정함
InChI: InChI=1S/C7H3ClF6N2O4S2/c8-4-1-2-5(15-3-4)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h1-3H
InChIKey: TUFGVZMNGTYAQD-UHFFFAOYSA-N
SMILES: C(F)(F)(F)S(N(C1=NC=C(Cl)C=C1)S(C(F)(F)F)(=O)=O)(=O)=O

화학적 성질

White to pale yellow crystalline solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (10%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (10%)；Acute Tox. 4 (10%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (10%)；STOT SE 3 (98%)

안전 데이터

wgk: 3
HS 번호: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: AIR SENSITIVE, IRRITANT-HARMFUL, KEEP COLD
F 고인화성물질: 9
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine provides good yields of vinyl triflates from the corresponding ketone enolates or dienolates. It is used in the total synthesis of (-)-porantheridine and the trans decahydroquinoline alkaloid (+)-219A. It is also used as a reactant for Suzuki-Miyaura cross coupling, synthesis of nicotinic acetylcholine receptor-selective ligands, enantioselective desymmetrizing palladium catalyzed carbonylation reactions, synthesis of high affinity niacin receptor GPR109A agonists and in preparation of heteroaromatics.