CAS 145100-51-2 N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide (HCID 388544)

名称と識別子

優先名称: N-(5-chloropyridin-2-yl)-1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
IUPAC: N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
現地名: 2-[N,N-ビス(トリフルオロメタンスルホニル)アミノ]-5-クロロピリジン
英語名: 2-[N,N-BIS(TRIFLUOROMETHANESULFONYL)AMINO]-5-CHLOROPYRIDINE
分子式: C7H3ClF6N2O4S2
分子量: 392.68

名称と別名

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

名称をさらに表示

2-[N,N-ビス(トリフルオロメタンスルホニル)アミノ]-5-クロロピリジンComins試薬N-(5-クロロ-2-ピリジル)トリフルイミドN-(5-クロロ-2-ピリジル)ビス(トリフルオロメタンスルホニル)イミド2-[N,N-ビス(トリフルオロメチルスルホニル)アミノ]-5-クロロピリジン2-(N,N-ビス(トリフルオロメチルスルホニル)アミノ]-5-クロロピリジンN-(5-クロロ-2-ピリジル)ビス(トリフルオロメタンスルホンイミド)2-[N,N-ビス(トリフルオロメチルスルホニル)アミノ]-5-クロロピリジン, 99%N,N-ビス(トリフルオロメチルスルホニル)-5-クロロピリジン-2-アミンN,N-ジ(トリフルオロメチルスルホニル)-5-クロロ-2-ピリジルアミンN,N-ビス[(トリフルオロメチル)スルホニル]-5-クロロピリジン-2-アミンN,N-ビス(トリフルオロメチルスルホニル)-5-クロロ-2-ピリジンアミン5-クロロ-2-ピリジルイミノビス(トリフルオロメチルスルホン)2-[ビス(トリフルオロメチルスルホニル)アミノ]-5-クロロピリジンN-(5-クロロピリジン-2-イル)-1,1,1-トリフルオロ-N-トリフルオロメタンスルホニルメタンスルホンアミドN,N-ビス(トリフルオロメシル)-5-クロロピリジン-2-アミン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

データベース識別子

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

物性

構造計算による物性

XLogP: 3
極性表面積: 101 Å²
水素結合供与体数: 0
水素結合受容体数: 12
回転可能結合数: 3
重原子数: 22
形式電荷: 0
複雑度: 561

物理化学的性質

融点: 45 · 45-47 °C(lit.)
沸点: 77 · 77-90°C/0.2mmHg
比重(密度): 1.892 · 1.892±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: ベンゼン（微量）
外見: 個体
酸解離定数(Pka): -7.71 · -7.71±0.10(Predicted)
色: 黄色
水溶解度: 水と反応する。
BRN: 5833971 · 5833971
安定性: 水分に敏感、DMSO 溶液中で不安定
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
CAS データベース: 145100 · 145100-51-2(CAS DataBase Reference)

化学的性質

化学的特性White to pale yellow crystalline solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

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%)

安全データ

F: 9
wgk: 3
hs_code: 29350090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: AIR SENSITIVE, IRRITANT-HARMFUL, KEEP COLD
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2-[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.