4-溴-N,N-二甲基-3-(三氟甲基)苯胺

基本信息
制备方法及用途
物化性质
安全信息
MSDS
海关数据
结构与计算化学
上游产品
下游产品

4-溴-N,N-二甲基-3-(三氟甲基)苯胺基本信息

中文名称：: 4-溴-N,N-二甲基-3-(三氟甲基)苯胺

中文别名：: 4-溴-N,N-二甲基-3-三氟甲基苯胺;
4-溴-N,N-二甲基-3-(三氟甲基)苯胺;
4-溴-N，N-二甲基-3-（三氟甲基）苯胺

英文名称：: 4-BROMO-N,N-DIMETHYL-3-(TRIFLUOROMETHYL)ANILINE

英文别名：: 4-Bromo-N,N-dimethyl-3-(trifluoromethyl)aniline;
4-Bromo-N,N-Dimethyl-3-(Trifluoromethyl)Aniline

CAS No.：: 51332-24-2

分子式：: C9H9BrF3N

分子量：: 268.078

精确分子量：: 266.98700

PSA：: 3.24000

InChI：: The Key: DBSFECXQLNDZAX-UHFFFAOYSA-N

风险术语：: 20/21/22-36/37/38

分子结构式：

SDS：: 查看

4-溴-N,N-二甲基-3-(三氟甲基)苯胺制备方法及用途

制备方法

分两步反应制备,其合成路线如下:（1）选择性溴化剂四溴环己二烯酮的制备。在1L三口瓶中加入66.2g(0.2mol)2,4,6-三溴苯酚,27.2g(0.2mol)三水乙酸钠和400mL冰醋酸。搅拌温热全溶(约70℃),然后冷却至室温,在搅拌下滴入32g(0.2mol)溴素和200mL冰醋酸组成的溶液,约需1h。加毕,继续搅拌0.5h,然后倒入2kg碎冰中。冰融化后过滤,滤饼水洗后,用400~450mL氯仿加热(60℃)溶解,将上层水液用吸管分出。冷却,过滤得产品50~55g,收率61%~67%,熔点(m.p.)125~130℃。此溴化剂可直接用于下步反应。（2）4-溴-N,N-二甲基-3-(三氟甲基)苯胺的制备。在500mL反应瓶中加入9.45g(0.05mol)N,N-二甲基-3-三氟甲基苯胺和200mL二氯甲烷,用冰-乙醇浴冷却至-10℃,在搅拌下分批加入碾碎的上述制得的溴化剂2,4,4,6-四溴-2,5-环己二烯-1-酮,共20.5g(0.05mol),每批0.5g,维持反应温度-10~0℃,加毕,撤去冷浴,室温搅拌30min,然后用2mol/L,氢氧化钠溶液50mL×2洗涤(除去三溴苯酚,此碱液酸化后,可重新回收三溴苯酚),再用水25mL洗涤、无水硫酸镁干燥,脱溶后得12~12.5g粗产物,再用V氏柱减压分馏,收集134~136℃/2kPa的馏分,得产品11~12g,收率82%~90%。

合成制备方法

分两步反应制备,其合成路线如下:（1）选择性溴化剂四溴环己二烯酮的制备。在1L三口瓶中加入66.2g(0.2mol)2,4,6-三溴苯酚,27.2g(0.2mol)三水乙酸钠和400mL冰醋酸。搅拌温热全溶(约70℃),然后冷却至室温,在搅拌下滴入32g(0.2mol)溴素和200mL冰醋酸组成的溶液,约需1h。加毕,继续搅拌0.5h,然后倒入2kg碎冰中。冰融化后过滤,滤饼水洗后,用400~450mL氯仿加热(60℃)溶解,将上层水液用吸管分出。冷却,过滤得产品50~55g,收率61%~67%,熔点(m.p.)125~130℃。此溴化剂可直接用于下步反应。
（2）4-溴-N,N-二甲基-3-(三氟甲基)苯胺的制备。在500mL反应瓶中加入9.45g(0.05mol)N,N-二甲基-3-三氟甲基苯胺和200mL二氯甲烷,用冰-乙醇浴冷却至-10℃,在搅拌下分批加入碾碎的上述制得的溴化剂2,4,4,6-四溴-2,5-环己二烯-1-酮,共20.5g(0.05mol),每批0.5g,维持反应温度-10~0℃,加毕,撤去冷浴,室温搅拌30min,然后用2mol/L,氢氧化钠溶液50mL×2洗涤(除去三溴苯酚,此碱液酸化后,可重新回收三溴苯酚),再用水25mL洗涤、无水硫酸镁干燥,脱溶后得12~12.5g粗产物,再用V氏柱减压分馏,收集134~136℃/2kPa的
馏分,得产品11~12g,收率82%~90%。

用途简介

用途用于有机合成。

用途

用途用于有机合成。

4-溴-N,N-二甲基-3-(三氟甲基)苯胺物化性质

密度：: 1.513g/cm3
沸点：: 245.9ºC at 760 mmHg
闪点：: 102.5ºC
折射率：: 1.513
其它信息：: 1性状：无色结晶。
2熔点：29-30℃。
2沸点：134-136℃/2kPa

4-溴-N,N-二甲基-3-(三氟甲基)苯胺安全信息

海关代码：: 2921430090

4-溴-N,N-二甲基-3-(三氟甲基)苯胺 MSDS

Material Safety Data Sheet

Section 1. Identiﬁcation of the substance
Product Name: 4-Bromo-N,N-dimethyl-3-(triﬂuoromethyl)aniline
Synonyms:

Section 2. Hazards identiﬁcation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 4-Bromo-N,N-dimethyl-3-(triﬂuoromethyl)aniline
CAS number: 51332-24-2

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    ﬂushing of the eyes by separating the eyelids with ﬁngers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section 5. Fire ﬁghting measures
    In the event of a ﬁre involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator
    Hand precaution:        Wear suitable gloves/gauntlets
    Skin protection:        Wear suitable protective clothing
    Eye protection:        Wear suitable eye protection
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualiﬁed
    in the handling and use of potentially hazardous chemicals, who should take into account the ﬁre,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    Storage:

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not speciﬁed
    Boiling point:        No data
    No data
    Melting point:
    Flash point:        No data
    Density:        No data
    Molecular formula:        C9H9BrF3N
    Molecular weight:        268.1

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ﬂames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen ﬂuoride, hydrogen bromide.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

4-溴-N,N-二甲基-3-(三氟甲基)苯胺海关数据

中国海关编码：2921430090

概述：: 2921430090 甲苯胺及其衍生物以及它们的盐. 增值税率:17.0% 退税率:9.0% 监管条件:无最惠国关税:6.5% 普通关税:30.0%
申报要素：: 品名, 成分含量, 用途, 原产地证据文件及编号(例附原产地证书, 原产于欧盟的
摘要/Summary：: HS:2921430090 toluidines and their derivatives; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

4-溴-N,N-二甲基-3-(三氟甲基)苯胺分子结构与计算化学数据

分子结构数据

1、摩尔折射率：53.23

2、摩尔体积（cm³/mol）：177.1

3、等张比容（90.2K）：417.0

4、表面张力（dyne/cm）：30.7

5、极化率（10-24cm3）：21.10

计算化学数据

1.疏水参数计算参考值（XlogP）:3.6

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积3.2

7.重原子数量:14

8.表面电荷:0

9.复杂度:193

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

4-溴-N,N-二甲基-3-(三氟甲基)苯胺上游产品

5-氨基-2-溴三氟甲苯碘甲烷 3-氨基三氟甲苯

4-溴-N,N-二甲基-3-(三氟甲基)苯胺下游产品

2-(二甲基氨基)芴

上海吉至生化科技有限公司

产品介绍：: 产品名称：4-溴-N，N-二甲基-3-三氟甲基苯胺 Cas号：51332-24-2 纯度：- 包装信息：250mgea,50mgea 价格：258.0元 - 778.0元

联系方式：: 联系人：Shirley张电话：021-57520831 手机：18116052675

上海瀚思化工有限公司

产品介绍：: 产品名称：4-溴-N，N-二甲基-3-三氟甲基苯胺 Cas号：51332-24-2 纯度：97% 包装信息：50mg 价格：188.0元

联系方式：: 联系人：张电话：021-64806089 手机：18049821080

山东西亚化学有限公司

产品介绍：: 产品名称：4-溴-N,N-二甲基-3-三氟甲基苯胺 Cas号：51332-24-2 纯度：96% 包装信息：1g 价格：5,285.0元

联系方式：: 联系人：崔电话：4009903999 手机：18053972095

4-溴-N,N-二甲基-3-(三氟甲基)苯胺

4-溴-N,N-二甲基-3-(三氟甲基)苯胺 基本信息

4-溴-N,N-二甲基-3-(三氟甲基)苯胺 制备方法及用途