Benzene, 1-iodo-4-(trifluoromethyl)-
1-IODO-4-(TRIFLUOROMETHYL)BENZENE · 4-(TRIFLUOROMETHYL)IODOBENZENE · 4-IodobenzotrifL · BUTTPARK 45\01-80 · 4-Iodobenztrifluoride · P-IODOBENZOTRIFLUORIDE · 4-IODOBENZOTRIFLUORIDE · Iodine benzotrifluoride
식별자 및 물리적 특성
| CAS No. | 455-13-0 |
|---|---|
| 분자식 | C7H4F3I |
| 평균 분자량 | 272.01 g/mol |
| 단동위원소 질량 | 271.93098279 g/mol |
| SMILES | FC(F)(F)c1ccc(I)cc1 |
| InChIKey | SKGRFPGOGCHDPC-UHFFFAOYSA-N |
| PubChem CID | 67993 |
| EC No. | 207-234-4 |
| DTXSID | DTXSID0060012 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 0 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 124 |
| 녹는점 | -8.33 °C (lit.) |
| 끓는 점 | 185-186 °C/745 mmHg (lit.) |
| 밀도 | 1.851 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.516(lit.) |
| 인화점 | 156 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 물리적 상태 | 액체 |
| 색상 | 투명한 연한 노란색에서 노란색 또는 빨간색까지 |
| 비중 | 1.851 |
| 용해도 | 물에 불용성. |
| BRN | 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 | Benzene, 1-iodo-4-(trifluoromethyl)-(455-13-0) |
| EPA | 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
| GHS 분류 | WarningH315 (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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | 1760 |
| 관세 코드 | 29039990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi,T |
| 안전 문구(S) | 26-36-37/39 |
| 포장분류 | III |
| 위험 등급 | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Toxic/Irritant |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
4-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 설명
4-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 및 합성 방법
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.