에틸3-(트리플루오로메틸)피라졸-4-카르복실레이트

에틸3-(트리플루오로메틸)피라졸-4-카르복실레이트 · ETHYL 3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4-CARBOXYLATE · BUTTPARK 29\06-81 · Ethyl 3-(trifluoromethyl)pyrazole-4-c · ETHYL 3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-4- · Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate · Ethyl3-(trifluoromethyl)pyrazole-4-carboxylate97% · Ethyl3-(Trifluoromethyl)pyrazole-4-carboxylate>Ethyl 3-(trifluoromethyl)pyrazole-4-carboxylate 97%

https://huagongshe.com/ko/chemical/596095

식별자 및 물리적 특성

CAS No.	155377-19-8
분자식	C7H7F3N2O2
평균 분자량	208.14 g/mol
단동위원소 질량	208.04596196 g/mol
SMILES	CCOC(=O)c1cn[nH]c1C(F)(F)F
InChIKey	VYXIHSAEOXPAEY-UHFFFAOYSA-N
PubChem CID	596095
ChEMBL	CHEMBL1607482
EC No.	628-404-8
DTXSID	DTXSID10344346
현지명	에틸3-(트리플루오로메틸)피라졸-4-카르복실레이트

화학 및 물리적 성질

XLogP	1.4
극성 표면적	55
수소 결합 공여자 수	1
수소 결합 수용자 수	6
회전 가능 결합 수	3
무거운 원자 수	14
형식 전하	0
복잡도	219
용해도	13.4 [ug/mL] (The mean of the results at pH 7.4)메탄올에 용해됨
녹는점	145 °C
끓는 점	301.3±42.0 °C(Predicted)
밀도	1.397±0.06 g/cm3(Predicted)
저장 조건	Inert atmosphere,Room Temperature
물리적 상태	powder to crystal
pKa(산도 계수)	8.26±0.50(Predicted)
색상	흰색에서 밝은 노란색
InChI	1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKey	VYXIHSAEOXPAEY-UHFFFAOYSA-N
SMILES	CCOC(=O)c1c[nH]nc1C(F)(F)F

화학적 성질

White to tan powder

안전 및 규제

GHS 분류	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory 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 44 reports by companies from 7 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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.7%)
수질 위해 등급(WGK)	3
관세 코드	29331990
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36/37/39
위험 참고 사항	Irritant
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

Ethyl 3-(Trifluoromethyl)pyrazole-4-carboxylate (cas# 155377-19-8) is a compound useful in organic synthesis.