3-플루오로-4-메틸페닐이소티오시아네이트

3-플루오로-4-메틸페닐이소티오시아네이트 · 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile · 4-Isothiocyanato-2 · Enzalutamide intermediate · 4-cyano-3-trifluoromenthylphenylisothiocyanate · Isothiocyanato-2-(trifluoromethyl)benzonitrile · 4-isothiocyananto-2-(trifluoromethyl) benzonitrile · Benzonitrile,4-isothiocyanato-2-(trifluoroMethyl)-

https://huagongshe.com/ko/chemical/11615540

식별자 및 물리적 특성

CAS No.	143782-23-4
분자식	C9H3F3N2S
평균 분자량	228.2 g/mol
단동위원소 질량	227.99690376 g/mol
SMILES	N#Cc1ccc(N=C=S)cc1C(F)(F)F
InChIKey	TYXKOMAQTWRDCR-UHFFFAOYSA-N
PubChem CID	11615540
EC No.	691-294-5
DTXSID	DTXSID80932097
현지명	3-플루오로-4-메틸페닐이소티오시아네이트

화학 및 물리적 성질

XLogP	3.9
극성 표면적	68.2
수소 결합 공여자 수	0
수소 결합 수용자 수	6
회전 가능 결합 수	1
무거운 원자 수	15
형식 전하	0
복잡도	324
PFAS	PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
녹는점	39.0 to 43.0 °C
끓는 점	331℃
밀도	1.31
인화점	154℃
저장 조건	Inert atmosphere, 2-8°C
용해도	클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태	powder to lump
색상	White to Yellow to Green
안정성	흡습성, 수분 민감성
InChI	InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H
InChIKey	TYXKOMAQTWRDCR-UHFFFAOYSA-N
SMILES	C(#N)C1=CC=C(N=C=S)C=C1C(F)(F)F

안전 및 규제

GHS 분류	DangerH302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
규제 정보	Status: No longer Valid Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8138
Hazard Classes and Categories	Acute Tox. 4 (100%)
운송 번호(UN)	UN3439
관세 코드	2929100090
위험 등급	6.1

용도

4-isothiocyanato-2-(trifluoroMethyl)benzonitrile is a reagent used to synthesize thioimidazolinone compounds and is a potential anti-prostate cancer drug. It is also used as an intermediate of enzalutamide.