Benzene, 1-iodo-4-(trifluoromethyl)-
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기본 정보
- CAS
455-13-0- 표준 SMILES
FC(F)(F)c1ccc(I)cc1- InChIKey
SKGRFPGOGCHDPC-UHFFFAOYSA-N- 분자식
- C7H4F3I
- 평균 분자량
- 272.01 g/mol
- 단동위원소 질량
- 271.93098279
이름 및 식별자
- 우선 이름
- Benzene, 1-iodo-4-(trifluoromethyl)-
- IUPAC
- 1-iodo-4-(trifluoromethyl)benzene
- 영어명
- 4-Iodobenzotrifluoride
- 분자식
- C7H4F3I
- 분자량
- 272.01
이름 및 동의어
4-Iodobenzotrifluoride1-Iodo-4-(trifluoromethyl)benzenep-IodobenzotrifluorideBenzene, 1-iodo-4-(trifluoromethyl)-EINECS 207-234-4SKGRFPGOGCHDPC-UHFFFAOYSA-RefChem:562495InChI=1/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H455-13-04-(Trifluoromethyl)iodobenzeneMFCD00039398alpha,alpha,alpha-Trifluoro-4-iodotoluene
이름 더 보기
4-IodobenzotrifLBUTTPARK 45\01-804-IodobenztrifluorideIodine benzotrifluorideTrifluorotoluene iodineP-IODO TRIFLUORO TOLUENE
,,-trifluoro-4-iodotoluene4-trifluoromethyl-1-iodobenzene4-(Trifluoromethyl)phenyl iodide4-Iodo-1-(trifluoromethyl)benzene4-iodobenzo trifluoridep-trifluoromethyliodobenzene4-TrifluoromethyliodobenzeneSCHEMBL1616
데이터베이스 식별자
- CAS
455-13-0- PubChem CID
- 67993
- DTXSID
DTXSID0060012- UNII
- QM9YCH292P
- EC Number
- 207-234-4
- Nikkaji
- J196.159D
물성
구조 계산 물성보충 중
- XLogP
- 3.6
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 124
물리화학적 성질
- 녹는점
- 8.33 °C · −8.33 °C (lit.)
- 끓는 점
- 185 °C · 185 °C
- 밀도
- 1.88 · 1.88
- 굴절률
- 1.52 · 1.52
- 인화점
- 68 °C · 68 °C
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- clear liquid
- 색상
- Colorless to Yellow to Orange
- Specific Gravity
- 1.851 · 1.851
- 수용성
- 물에 불용성.
- BRN
- 1944013 · 1944013
- InChI
- 1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
- InChIKey
- UDHAWRUAECEBHC-UHFFFAOYSA-N
- SMILES
- FC(F)(F)c1ccc(I)cc1
- NIST
- 1 · Benzene, 1-iodo-4-(trifluoromethyl)-(455-13-0)
- EPA
- 4 · 4-Iodobenzotrifluoride (455-13-0)
화학적 성질
4-Iodobenzotrifluoride is a clear red to pink liquid with has the odor of halogenated benzene, is insoluble in water, and is miscible with benzene, toluene, ethanol, ether, halogenated hydrocarbons, etc.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 64 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1760
- HS 번호
- 2903999090
- risk_code
- 36/37/38
- hazard_code
- Xi,T
- safety_code
- 26-36-37/39
- 포장분류
- III
- 위험 등급
- 8
- 위험 참고 사항
- Toxic/Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzene, 1-iodo-4-(trifluoromethyl)-: ACTIVE
응용 분야
용도4-Iodobenzotrifluoride may be employed as substrate with electron-deficient aromatic ring, during Mizoroki-Heck reaction with acrylic acid, to afford 4-trifluoromethylcinnnamic acid. It undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide.
일반 설명4-Iodobenzotrifluoride undergoes aminocarbonylation in DMF using phosphoryl chloride to give N,N-dimethyl-(4-trifluoromethyl)benzamide. Mechanism of the copper-free Sonogashira cross-coupling reaction of 4-iodobenzotrifluoride with differently para-substituted phenylacetylenes has been investigated.
제조 방법
Synthesis of 4-Iodotrifluorotoluene: Prepared by diazotization and iodination of 4-aminobenzotrifluoride or 4-Iodobenzotrifluoride is prepared by direct iodination with trifluorotoluene as raw material.
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