2(1H)-Pyridinone, 3-(trifluoromethyl)- (HCID 3678411)

이름 및 식별자

우선 이름: 2(1H)-Pyridinone, 3-(trifluoromethyl)-
IUPAC: 3-(trifluoromethyl)-1H-pyridin-2-one
영어명: 2-Hydroxy-3-trifluoromethylpyridine
분자식: C6H4F3NO
분자량: 163.1

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 29.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 239

물리화학적 성질

녹는점: 150 · 150-153°C
끓는 점: 223.7 · 223.7±40.0 °C(Predicted)
밀도: 1.398 · 1.398±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 9.67 · 9.67±0.10(Predicted)
색상: 흰색에서 거의 흰색
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℃

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 2건

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 · 2건

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

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

규제 정보

Regulatory Information · 2건

Commission Regulation No 844/2012

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

안전 데이터

ridadr: UN2811
HS 번호: 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
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

개요2-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.

용도2-Hydroxy-3-trifluoromethylpyridine is a reactant in the synthesis of Pyrido[2,3-b]pyrazine, a TRPV1 antagonist .