401-78-5

• 常用中文名：间溴三氟甲苯
• 常用英文名：3-Bromobenzotrifluoride
• CAS号：401-78-5
• 分子式：C₇H₄BrF₃
• 分子量：225.006
• 相关类别： 有机原料 有机氟化合物 氟甲苯系列
• 发布时间：2018-09-29 16:43:34
• 更新时间：2024-01-01 18:30:40

• 用于有机合成。主要用于生产农药、医药，如合成减肥药物芬氟拉明等。

名称

• 中文名: 间溴三氟甲苯
• 英文名: 3-Bromobenzotrifluoride
• 中文别名: 间三氟甲基溴苯; 3-溴三氟甲苯; 3-溴-α,α,α-三氟甲苯; 3-溴三氟甲苯; 1-溴-3-(三氟甲基)苯; 间溴三氟甲基苯
• 英文别名: 3-Bromobenzofluride; 3-Brombenzotrifluorid; 3-Bromo-α,α,α-trifluorotoluene; 3-Bromobenzotrifluor; 3-Bromobenzyltrifluoride; 1-Bromo-3-(trifluoromethyl)benzene; 3-Bromobenzotrifluoride; 3-BROMOTRIFLUOROTOLUENE; FXFFR CE; 3-Benzotrifluoride; M-BROMOTRIFLUOROTOLUENE; 3-(Trifluoromethyl)bromobenzene; m-Bromobenzotrifluoride; Benzene, 1-bromo-3-(trifluoromethyl)-; meta-bromo-trifluoromethyl benzene; MFCD00000380; EINECS 206-932-6; m-trifluoromethylphenyl bromide; 3-trifluoromethylphenyl bromide; 1-bromo-3-trifluoromethylbenzene; Toluene, m-bromo-α,α,α-trifluoro-; 3-brombenzotrifluoride

物化性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 151.5±0.0 °C at 760 mmHg
• 熔点: 1ºC
• 分子式: C₇H₄BrF₃
• 分子量: 225.006
• 闪点: 43.3±0.0 °C
• 精确质量: 223.944839
• LogP: 3.25
• 外观性状: 透明至略黄色液体
• 蒸汽压: 4.7±0.2 mmHg at 25°C
• 折射率: 1.471
• 储存条件:

  本品应密封于阴凉处保存。采用250kg内衬铁桶包装。

• 分子结构:

  1、 摩尔折射率：38.92

  2、 摩尔体积（cm³/mol）：139.1

  3、 等张比容（90.2K）：314.9

  4、 表面张力（dyne/cm）：26.2

  5、 极化率（10^-24cm³）：15.43

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:0

  5.互变异构体数量:无

  6.拓扑分子极性表面积0

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:132

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1.性状：无色透明液体

  2.相对密度：1.623

  3. 沸点（℃）：153.5

  4. 折射率：1.4347

  5. 溶解性：不溶于水，溶于乙醇、乙醚。

MSDS

Name: 3-Bromobenzotrifluoride 99% Material Safety Data Sheet Synonym: m-Bromobenzotrifluoride; Benzene, 1-bromo-3-(trifluoromethyl) CAS: 401-78-5 Section 1 - Chemical Product MSDS Name:3-Bromobenzotrifluoride 99% Material Safety Data Sheet Synonym:m-Bromobenzotrifluoride; Benzene, 1-bromo-3-(trifluoromethyl) Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 401-78-5 3-Bromobenzotrifluoride 99 206-932-6 Hazard Symbols: XI Risk Phrases: 10 36/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Flammable. Irritating to eyes and skin. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis and corneal damage. Skin: Causes skin irritation. May cause cyanosis of the extremities. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Ingestion of large amounts may cause CNS depression. Inhalation: May cause respiratory tract irritation. Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation. Can produce delayed pulmonary edema. May cause burning sensation in the chest. Chronic: Prolonged or repeated skin contact may cause dermatitis. Effects may be delayed. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Notes to Physician: Treat symptomatically and supportively. Section 5 - FIRE FIGHTING MEASURES General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Vapors may form an explosive mixture with air. Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Extinguishing Media: For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors. Section 7 - HANDLING and STORAGE Handling: Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Storage: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels. Exposure Limits CAS# 401-78-5: United States OSHA: 2.5 mg/m3 TWA (as F) (listed under Fluorides Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: clear slightly yellow Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 151 - 152 deg C @ 760.00 mmHg Freezing/Melting Point: Not available. Autoignition Temperature: Not applicable. Flash Point: 43 deg C ( 109.40 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.6130 g/cm3 Molecular Formula: C7H4BrF3 Molecular Weight: 225.01 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, ignition sources, excess heat, strong oxidants. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas, hydrogen bromide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 401-78-5: XS7970000 LD50/LC50: CAS# 401-78-5: Draize test, rabbit, eye: 500 mg/24H Mild; Draize test, rabbit, skin: 500 mg/24H Mild. Carcinogenicity: 3-Bromobenzotrifluoride - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: FLAMMABLE LIQUID, N.O.S.* Hazard Class: 3 UN Number: 1993 Packing Group: III IMO Shipping Name: FLAMMABLE LIQUID, N.O.S. Hazard Class: 3.3 UN Number: 1993 Packing Group: III RID/ADR Shipping Name: FLAMMABLE LIQUID, N.O.S. Hazard Class: 3 UN Number: 1993 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XI Risk Phrases: R 10 Flammable. R 36/38 Irritating to eyes and skin. Safety Phrases: S 9 Keep container in a well-ventilated place. S 16 Keep away from sources of ignition - No smoking. S 33 Take precautionary measures against static discharges. WGK (Water Danger/Protection) CAS# 401-78-5: No information available. Canada CAS# 401-78-5 is listed on Canada's NDSL List. CAS# 401-78-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 401-78-5 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 急性毒性：不可用 生态学数据: 其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : XS7970000 CHEMICAL NAME : Toluene, m-bromo-alpha,alpha,alpha-trifluoro- CAS REGISTRY NUMBER : 401-78-5 BEILSTEIN REFERENCE NO. : 1449557 LAST UPDATED : 199710 DATA ITEMS CITED : 5 MOLECULAR FORMULA : C7-H4-Br-F3 MOLECULAR WEIGHT : 225.02 WISWESSER LINE NOTATION : FXFFR CE HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit REFERENCE : 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,165,1986 TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration into the eye SPECIES OBSERVED : Rodent - rabbit REFERENCE : 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,165,1986

安全

• 符号: GHS02, GHS07
• 信号词: Warning
• 危害声明: H226-H319
• 警示性声明: P305 + P351 + P338
• 个人防护装备: Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 危害码 (欧洲): Xi:Irritant
• 风险声明 (欧洲): R10;R36/37/38
• 安全声明 (欧洲): S23-S24/25-S37/39-S26-S16
• 危险品运输编码: UN 1993 3/PG 3
• WGK德国: 3
• RTECS号: XS7970000
• 包装等级: III
• 危险类别: 3
• 海关编码: 29036990

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制备

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。

海关

海关编码	2903999090
中文概述	2903999090 其他芳烃卤化衍生物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%