4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
기본 정보
- CAS
139057-86-6- 표준 SMILES
O=C=Nc1ccc(F)c(C(F)(F)F)c1- InChIKey
OPPYFFRLKJUEOS-UHFFFAOYSA-N- 분자식
- C8H3F4NO
- 평균 분자량
- 205.11 g/mol
- 단동위원소 질량
- 205.0150766
이름 및 식별자
- 우선 이름
- 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
- IUPAC
- 1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene
- 영어명
- 4-Fluoro-3-(trifluoromethyl)phenyl isocyanate
- 분자식
- C8H3F4NO
- 분자량
- 205.11
이름 및 동의어
139057-86-64-Fluoro-3-(trifluoromethyl)phenyl isocyanateDTXSID00369881RefChem:292814DTXCID00320917626-076-01-fluoro-4-isocyanato-2-(trifluoromethyl)benzene4-Fluoro-3-(trifluoromethyl)phenylisocyanateMFCD00673072Benzene, 1-fluoro-4-isocyanato-2-(trifluoromethyl)-SCHEMBL60206GEO-01433
이름 더 보기
TIMTEC-BB SBB0066324-Fluoro-3-(trifluoromethyl)phenyl2-Fluoro-5-isocyanatobenzotrifluoride4-FLUOR-3-(TRIFLUORMETHYL)-PHENYLISOCYAN3-Trifluoromethyl-4-fluorophenyl isocyanate4-Fluoro-3-(trifluoromethyl)phenyl isocyanate,97%4-FLUORO-3-(TRIFLUOROMETHYL)PHENYL ISOCYANATE 97%
AKOS009157467BS-21381SY0668583-trifluoromethyl4-fluoro-phenylisocyanate4-fluoro-3-trifluoromethyl-phenyl-isocyanateA807472SCHEMBL29648906SBB006632
데이터베이스 식별자
- CAS
139057-86-6- PubChem CID
- 2733383
- DTXSID
DTXSID00369881- EC Number
- 626-076-0
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
- 48 °C1 · 48 °C1 mm Hg(lit.)
- 밀도
- 1.44 g/mL · 1.44 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.461(lit.)
- 인화점
- 176 °F · 176 °F
- InChI
- 1S/C8H3F4NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
- InChIKey
- OPPYFFRLKJUEOS-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1C(F)(F)F)N=C=O
화학적 성질
clear colorless 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 39 reports by companies from 2 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 1
- HS 번호
- 29291090
- 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
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도4-Fluoro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of the following:pyrazine and pyrimidine analogs of biarylaminesN-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N′-[4- fluoro-3-(trifluoromethyl)phenyl]-N-[2-(3(R)-hydroxy-1-pyrrolidinyl]ethyl]ureaN-[trans-5-(3-cyanophenyl)bicyclo[3.1.0]hex-2-yl]-N′-[4- fluoro-3-(trifluoromethyl)phenyl]-N-[2-(4-methyl-1-piperazinyl)- ethyl]urea
관련 반응
11건
화합물 노트
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