3-플루오로-4-메틸페닐이소티오시아네이트

4-Isothiocyanato-2-(trifluoromethyl)benzonitrile

HCID 11615540CAS 143782-23-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#Cc1ccc(N=C=S)cc1C(F)(F)F
InChIKey: TYXKOMAQTWRDCR-UHFFFAOYSA-N
분자식: C9H3F3N2S
평균 분자량: 228.2 g/mol
단동위원소 질량: 227.99690376

이름 및 식별자

우선 이름: 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile
IUPAC: 4-isothiocyanato-2-(trifluoromethyl)benzonitrile
현지명: 3-플루오로-4-메틸페닐이소티오시아네이트
영어명: 4-isothiocyanato-2-(trifluoroMethyl)benzonitrile
분자식: C9H3F3N2S
분자량: 228.19

이름 및 동의어

143782-23-44-isothiocyanato-2-(trifluoromethyl)benzonitrileBenzonitrile, 4-isothiocyanato-2-(trifluoromethyl)-4-isothiocyanato-2-trifluoromethylbenzonitrileHP6388MX6KDTXSID80932097RefChem:99520DTXCID501360793700-928-2ENZALUTAMIDE IMPURITY 24-cyano-3-(trifluoromethyl)phenyl isothiocyanateMFCD09800709

이름 더 보기

3-플루오로-4-메틸페닐이소티오시아네이트4-Isothiocyanato-2Enzalutamide intermediate4-cyano-3-trifluoromenthylphenylisothiocyanateIsothiocyanato-2-(trifluoromethyl)benzonitrile4-isothiocyananto-2-(trifluoromethyl) benzonitrileBenzonitrile,4-isothiocyanato-2-(trifluoroMethyl)-4-isothiocyanoyl-2 - (trifluoromethyl) benzonitrileIsothiocyanic Acid 4-Cyano-3-(trifluoromethyl)phenyl Ester4-Isothiocyanato-2-(trifluoromethyl)benzonitrile,Enzalutamide intermediate

4-cyano-3-trifluoromethylphenylisothiocyanateC9H3F3N2S4-Cyano-3-(trifluoromethyl)phenylisothiocyanateEnzalutamide ITS-1Enzalutamide Impurity ZEnzalutamide Impurity N7EC 700-928-2UNII-HP6388MX6K

데이터베이스 식별자

CAS: 143782-23-4
PubChem CID: 11615540
DTXSID: DTXSID80932097
UNII: HP6388MX6K
EC Number: 691-294-5、700-928-2
Nikkaji: J1.788.372K

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 68.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 324

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

물리화학적 성질

녹는점: 39 to · 39.0 to 43.0 °C
끓는 점: 331 ℃ · 331℃
밀도: 1.31 · 1.31
인화점: 154 ℃ · 154℃
저장 조건: 2 · 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

GHS Classification · 6건

Danger

H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute 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.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Regulatory InformationStatus: No longer Valid Update: 24-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8138

Hazard Classes and Categories · 2건

Acute Tox. 4 (100%)

안전 데이터

ridadr: UN3439
HS 번호: 2929100090
위험 등급: 6.1

화학 및 산업

응용 분야

용도4-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.