기본 정보
- CAS
190774-52-8- 표준 SMILES
O=C=Nc1cccc(C(F)(F)F)c1F- InChIKey
XBTHHWYOEISJNF-UHFFFAOYSA-N- 분자식
- C8H3F4NO
- 평균 분자량
- 205.11 g/mol
- 단동위원소 질량
- 205.01507637
이름 및 식별자
- 우선 이름
- 2-Fluoro-3-(trifluoromethyl)phenyl isocyanate
- IUPAC
- 2-fluoro-1-isocyanato-3-(trifluoromethyl)benzene
- 현지명
- 2-플루오로-3-(트리플루오로로메틸)페닐이소시아네이트
- 영어명
- 2-Fluoro-3-(trifluoromethyl)phenyl isocyanate
- 분자식
- C8H3F4NO
- 분자량
- 205.11
이름 및 동의어
190774-52-82-Fluoro-3-(trifluoromethyl)phenyl isocyanateDTXSID10369877RefChem:260857DTXCID60320913620-885-22-fluoro-1-isocyanato-3-(trifluoromethyl)benzene2-Fluoro-3-(trifluoromethyl)phenylisocyanateBenzene, 2-fluoro-1-isocyanato-3-(trifluoromethyl)-MFCD00673068SCHEMBL59215SCHEMBL29648824
이름 더 보기
2-플루오로-3-(트리플루오로로메틸)페닐이소시아네이트2-Fluoro-1-isocyanato-3-trifluorometh2-Fluoro-3-(trifluoromethyl)phenyl isocyanate 97%2-Fluoro-3-(trifluoromethyl)phenyl isocyanate,97%Benzene, 2-fluoro-1-isocyanato-3-(trifluoromethyl)- (9CI)
GEO-01404AKOS0052544992-fluoro-3-trifluoromethylphenyl isocyanateDB-0210632-Fluoro-3-(trifuoromethyl)phenyl isocyanateEN300-1136042-Fluoro-3-(trifluoromethyl)phenyl isocyanate, 97%
데이터베이스 식별자
- CAS
190774-52-8- PubChem CID
- 2733379
- DTXSID
DTXSID10369877- EC Number
- 620-885-2
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 29.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 246
물리화학적 성질
- 끓는 점
- 39 °C1.5 · 39 °C1.5 mm Hg(lit.)
- 밀도
- 1.416 g/mL · 1.416 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.459(lit.)
- 인화점
- 171 °F · 171 °F
- InChI
- 1S/C8H3F4NO/c9-7-5(8(10,11)12)2-1-3-6(7)13-4-14/h1-3H
- InChIKey
- XBTHHWYOEISJNF-UHFFFAOYSA-N
- SMILES
- Fc1c(cccc1C(F)(F)F)N=C=O
화학적 성질
clear colorless to yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 2922 8/PG 3
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도2-Fluoro-3-(trifluoromethyl)phenyl Isocyanate is used in the synthesis of s.mall Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis.
일반 설명2-Fluoro-3-(trifluoromethyl)phenyl isocyanate is a halogenated isocyanate derivative.
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