3-Bromobenzotrifluoride 3-溴三氟甲苯
CAS 401-78-5 MFCD00000380
化学结构图
SMILES: FC(F)(F)c1cccc(Br)c1
化学属性
| Mol. Formula | C7H4BrF3 |
|---|---|
| Mol. Weight | 225.01 |
| Density | 1.613 |
| Refractive index | 1.4710 to 1.4750 |
| Boiling Point | 151.5°C at 760 mmHg |
| Flash Point | 43°C |
| TSCA | Yes |
| Appearance | 无色透明液体。熔点1℃，沸点153.5℃，44-48℃（1.33kPa），闪点43℃，相对密度1.623，折射率1.4347。不溶于水，溶于乙醇、乙醚。 |
| Melting Point | 1°C |
别名和识别编码
| Chemical Name | 3-Bromobenzotrifluoride |
|---|---|
| CAS Number | 401-78-5 |
| Alfabeta Name | BROMOBENZOTRIFLUORIDE 3- |
| MDL Number | MFCD00000380 |
| Synonym | 1-Bromo-3-(trifluoromethyl)benzene {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluoromethyl)benzene {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 1-Bromo-3-(trifluorome |
| EC Number | 206-932-6 |
| Beilstein Registry Number | 1449557 |
| PubChem Substance ID | 9817 |
| Reaxys-RN | 1449557 |
| Chemical Name Translation | 3-溴三氟甲苯 |
| Wiswesser Line Notation | FXFFR CE |
| InChIKey | NNMBNYHMJRJUBC-UHFFFAOYSA-N |
| LabNetwork Molecule ID | LN00008515 |
| InChI | InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H |
| Canonical SMILES | FC(C1=CC(Br)=CC=C1)(F)F |
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分类
- {SNA} Aryl, Building Blocks, C7, Chemical Synthesis, Halogenated Hydrocarbons, Organic Building Blocks
- {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; 1fragment
相关文献及参考
- Short: EINECS Title: EINECS (European Inventory of Existing Commercial Chemical Substances) Source: Official Journal of the European Communities Volume: C 146 A (15.06.1990) Page: 1 Year: 1990 Internet Resource: http://ecb.jrc.ec.europa.e
- Short: III/35D2 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 2: Aromatic Compounds Author: Mikhova, B. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D2 Year: 2005 Keyword: aromatic compounds; carbon-13; chemical shift; coupling constant; molecular structure ISBN: 978-3-540-20189-2 ISBN: 3-540-20189-0 Internet Resource: DOI:10.1007/b83345 RefComment: VIII, 291 p., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. The spectral lines of the nuclei are highly influenced by the chemical environment i.e. the structure and interaction of the molecules. NMR is now the leading technique and a powerful tool for the investigation of the structure and interaction of molecules. The present Landolt-Börnstein volume III/35 Nuclear Magnetic Resonance (NMR) Data is therefore of major interest to all scientists and engineers who intend to use NMR to study the structure and the binding of molecules. Volume III/35 "NMR-Data" is divided into several subvolumes and parts. Subvolume III/35A contains the nuclei 11B and 31P, subvolume III/35B contains the nuclei 19F and 15N, subvolume III/35C contains the nucleus 1H, subvolume III/35D contains the nucleus 13C, subvolume III/35E contains the nucleus 17O, and subvolume III/35G contains the nucleus 77Se. More nuclei will be presented later.
安全信息
GHS Symbol
- S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
- S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
- S37 Wear suitable gloves 戴适当手套；
- S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾；
- S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护；
- S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
- S16 Keep away from sources of ignition - No smoking 远离火源，禁止吸烟；
- R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
- R10 Flammable 易燃
- P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
- P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
- P501 Dispose of contents/container to..… 处理内容物/容器.....
- P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
- P305+P351+P338
- P210 Keep away from heat/sparks/open flames/hot surfaces. — No smoking. 远离热源/火花/明火/热的表面。——禁止吸烟。
- P240 Ground/bond container and receiving equipment. 与地面接触/连接集装箱和接受设备。
- P305+P351+P338+P337+P313
- P303+P361+P353
- P233 Keep container tightly closed. ?保持容器密闭。
- P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
- P241+P242+P243
- H226 Flammable liquid and vapour 易燃液体和蒸气
- H319 Causes serious eye irritation 严重刺激眼睛
其他信息
- 海关编码:29036990
- 方法一:1.三氟甲基苯直接溴化法该方法收率为80%。原料消耗定额：三氟甲基苯（≥98%）686kg/t、溴素1142kg/t、铁粉200kg/t。2.由间氨基三氟甲苯重氮化、置换而得。搅拌下将间氨基三氟甲苯慢慢加入氢溴酸中，温度不超过50℃。冷却，加入亚硝酸钠溶液，温度控制在10℃以下，至重氮化结束。将重氮液加入煮沸的溴化亚铜和氢溴酸溶液内，并开始水蒸气蒸馏，将有机物随水蒸气蒸出。馏出液分层，取有机层，加浓硫酸洗涤，再用水、稀碱液洗涤，水洗涤至中性。油层用无水氯化钙脱水，过滤，减压蒸馏，收集73-74.5℃（6.0kPa）馏分，得间溴三氟甲苯。
- 储运特性:库房通风低温干燥
- 用途一:用作医药、农药中间体
- 可燃性危险特性:热分解排出有毒溴化物和氯化物烟雾
- Acros Organics:3-溴三氟甲苯 3-Bromobenzotrifluoride, 99%(401-78-5)
- 上游原料:溴 --> 溴化亚铜 --> 三氟甲苯 --> 间氨基三氟甲苯
- 图谱信息:间溴三氟甲苯(401-78-5)核磁图( 1 HNMR) 间溴三氟甲苯(401-78-5)红外图谱(IR1) 间溴三氟甲苯(401-78-5)核磁图( 13 CNMR) 间溴三氟甲苯(401-78-5)Raman光谱 间溴三氟甲苯(401-78-5)质谱(MS)
- 刺激数据:皮肤-兔 500 毫克/24小时 轻度; 眼睛-兔 500 毫克/24小时 中度
- Sigma Aldrich:401-78-5(sigmaaldrich)
- Alfa Aesar:3-溴三氟甲苯,98+% 3-Bromobenzotrifluoride, 98+%(401-78-5)
- 灭火剂:水,干粉、干砂、二氧化碳、泡沫、1211灭火剂
- 下游产品:氟苯丙胺 --> 4-(3-三氟甲基)苯基-4-哌啶醇
- TCI Shanghai:3-溴三氟甲苯 3-Bromobenzotrifluoride,>;99.0%(GC)(401-78-5)
- MOL 文件:401-78-5.mol
- Hazard Note:Flammable
- 类别:有毒物品
- 间溴三氟甲苯价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 B0664 3-溴三氟甲苯 3-Bromobenzotrifluoride 25G 240元 2014/06/02 B0664 3-溴三氟甲苯 3-Bromobenzotrifluoride 250G 1120元 2010/06/21 106740500 间溴三氟甲苯 3-Bromobenzotrifluoride 99% 50 ML 575元
- MSDS 信息:m-Bromotrifluorotoluene(401-78-5).msds
- 用途二:主要用于生产农药、医药，如合成减肥药物芬氟拉明等。
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