3-溴三氟甲苯

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

3-溴三氟甲苯 基本信息

中文名称:
3-溴三氟甲苯 
中文别名:
间溴三氟甲苯;
间三氟甲基溴苯;
3-溴三氟甲苯;
3-溴-α,α,α-三氟甲苯;
1-溴-3-(三氟甲基)苯;
间溴三氟甲基苯 
英文名称:
3-Bromobenzotrifluoride
英文别名:
3-Bromobenzotrifluoride;
m-Bromobenzotrifluoride;
3-Bromobenzyltrifluoride;
3-Bromobenzotrifluor;
meta-bromo-trifluoromethyl benzene;
3-Bromo-α,α,α-trifluorotoluene;
3-trifluoromethylphenyl bromide;
3-Benzotrifluoride;
3-Bromobenzofluride;
M-BROMOBENZOTRIFLUORIDE;
1-bromo-3-trifluoromethylbenzene;
m-trifluoromethylphenyl bromide;
3-BROMOTRIFLUOROTOLUENE;
3-Brombenzotrifluorid;
M-BROMOTRIFLUOROTOLUENE;
3-brombenzotrifluoride 
CAS No.:
401-78-5
分 子 式:

C7H4BrF3

分 子 量:
225.01
精确分子量:
223.94500
PSA:
0.00000
MDL:
MFCD00000380
EINECS:
206-932-6
BRN:
1449557
InChI:
InChI=1/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
危险品标志:

IrritantXi;

风险术语:

R10;R36/37/38

安全术语:

S16;S26;S37/39

分子结构式:
SDS:
查看

3-溴三氟甲苯 制备方法及用途

制备方法

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。

合成制备方法

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。

用途简介

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。

用途

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。       

3-溴三氟甲苯 物化性质

外观与性状:
透明至略黄色液体
密度:
1.613 g/mL at 25 °C(lit.)
熔点:
1ºC
沸点:
151-152 °C(lit.)
闪点:
110 °F
折射率:
n20/D 1.473(lit.)
蒸汽压:
4.67mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥
其它信息:

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。

3-溴三氟甲苯 安全信息

包装等级:
III
风险类别:
3
海关代码:
29036990
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R10;R36/37/38
安全说明:
S23-S24/25-S37/39-S26-S16
RTECS号:
XS7970000
安全标志:
S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。
:
危险标志:
Xi:Irritant

3-溴三氟甲苯 毒理性

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
毒理学数据:

急性毒性:不可用 

生态数据:

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。

3-溴三氟甲苯 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

3-溴三氟甲苯 分子结构与计算化学数据

分子结构数据

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



计算化学数据

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

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