CAS 22245-83-6 2(1H)-Pyridinone, 3-(trifluoromethyl)- (HCID 3678411)

名称と識別子

優先名称: 2(1H)-Pyridinone, 3-(trifluoromethyl)-
IUPAC: 3-(trifluoromethyl)-1H-pyridin-2-one
現地名: 3-(トリフルオロメチル)-2-ピリドン
英語名: 2-Hydroxy-3-trifluoromethylpyridine
分子式: C6H4F3NO
分子量: 163.1

名称と別名

3-(trifluoromethyl)pyridin-2-ol2(1H)-PYRIDINONE, 3-(TRIFLUOROMETHYL)-RefChem:439776671-273-7948-667-522245-83-62-Hydroxy-3-Trifluoromethylpyridine2-Hydroxy-3-(trifluoromethyl)pyridine3-(trifluoromethyl)-1H-pyridin-2-one2-Hydroxy-3-Trifluoromethyl Pyridine3-(Trifluoromethyl)-2-pyridone3-(Trifluoromethyl)pyridin-2(1H)-one

名称をさらに表示

3-(トリフルオロメチル)-2-ピリドン2-ヒドロキシ-3-(トリフルオロメチル)ピリジン3-(トリフルオロメチル)-2-ピリジノン2-ヒドロキシ-3-トリフルオロメチルピリジン3-(トリフルオロメチル)-2-ピリジノール3-(トリフルオロメチル)-2(1H)-ピリジノン3-(トリフルオロメチル)ピリジン-2(1H)-オン3-(トリフルオロメチル)-1,2-ジヒドロピリジン-2-オン3-Trifluoromethyl-pyridin-2-olBUTTPARK 24\01-662-Hydroxy-3-(trifL2-Hydroxy-3-trifluorHydroxy-3-trifluoromethyl2-Hydroxy-3-trifluoromethyl3-trifluoroMethyl-2-pyridinol3-(Trifluoromethyl)pyridin-2-one

MFCD001531943-(TRIFLUOROMETHYL)-2(1H)-PYRIDINONEFD2043CS-W002444DS-0797FS-11282-hydroxy-3-(trifluoromethyl)-pyridineAC-20524

データベース識別子

CAS: 22245-83-6
PubChem CID: 3678411
DTXSID: DTXSID80394934
UNII: 2L4XZF8FMB
EC Number: 671-273-7、948-667-5
Nikkaji: J1.900.513E、J3.791.080E

物性

構造計算による物性

XLogP: 1.1
極性表面積: 29.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 150 · 150-153°C
沸点: 223.7 · 223.7±40.0 °C(Predicted)
比重(密度): 1.398 · 1.398±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 9.67 · 9.67±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)
InChIKey: JHDCDEHVUADNKQ-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC=C1C(F)(F)F
LogP: 0.71 at · 0.71 at 25℃
CAS データベース: 22245 · 22245-83-6(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 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

Regulatory Information · 2 件

Commission Regulation No 844/2012

Status: Cease Manufacture Update: 06-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30477

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (66.7%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)

法規制情報

Regulatory Information · 2 件

Commission Regulation No 844/2012

Status: Cease Manufacture Update: 06-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30477

安全データ

ridadr: UN2811
hs_code: 29333990
risk_code: 36/37/38-65-20/21/22-20/21-36-25
hazard_code: Xi,Xn,T
safety_code: 26-36/37/39-36-45
hazard_class: IRRITANT

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

応用分野 · 2 件

説明2-hydroxy-3-(trifluoromethyl)pyridine (or 3-(Trifluoromethyl)-2-pyridone) is a trifluoromethyl substituted 2-hydroxypyridine. It is used as a synthesis intermediate for ligands and bioactive ingredients in the application of drug discovery and catalytic reactions. In catalytic reactions, the amide group of 2-pyridone binds to transition metals, forming stable 5-/6-membered ring intermediates. Hence, 2-hydroxy-3-(trifluoromethyl)pyridine is widely used as a ligand in catalytic reactions such as directed C-H activation on meta-position. In addition, the trifluoromethyl substituent of 3-(trifluoromethyl)-2-pyridone tunes its metal-binding affinity and limits the reaction site for improving regioselectivity.

使用2-Hydroxy-3-trifluoromethylpyridine is a reactant in the synthesis of Pyrido[2,3-b]pyrazine, a TRPV1 antagonist .