1-硝基-4-(三氟甲氧基)苯

1-硝基-4-(三氟甲氧基)苯 基本信息
CAS号 713-65-5 分子式 C7H4F3NO3
分子量 207.10700 精确质量  207.01400
PSA  55.05000 LogP  3.01660

基本信息 展开↓

CAS号:
713-65-5
3D弹球模型:
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分子式:
C7H4F3NO3
分子量:
207.10700
中文名称:
1-硝基-4-(三氟甲氧基)苯
英文名称:
1-Nitro-4-(trifluoromethoxy)benzene
中文别名:
1-硝基-4-(三氟甲氧基)苯;
4-(三氟甲氧基)硝基苯;
4-硝基三氟甲氧基苯;
对硝基三氟甲氧基苯;
对三氟甲氧基硝基苯
英文别名:
1-Nitro-4-(trifluoromethoxy)benzene;
4-(Trifluoromethoxy)nitrobenzene
精确分子量/精确质量:
207.01400
极性分子表面积/PSA:
55.05000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00040302
EINECS:
000-000-0
BRN:
1966388
InChI:
InChI=1/C7H4F3NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H

生产制备方法及用途展开↓

制备方法


其制备方法是将对硝基苯酚和四氯化碳用 HF 氟化,得到 4-三氟甲氧基硝基苯。 将氟化氢引入到含有对硝基苯酚和四氯化碳的弹式反应器中,在SbCl5 催化剂存在下与无水SbF3 反应,在氮气流下混合物于100℃ 搅拌反应2h,然后在150℃ 搅拌反应,即得到4-三氟甲氧基硝基苯。

合成制备方法


其制备方法是将对硝基苯酚和四氯化碳用 HF 氟化,得到 4-三氟甲氧基硝基苯。
将氟化氢引入到含有对硝基苯酚和四氯化碳的弹式反应器中,在SbCl5 催化剂存在下与无水SbF3 反应,在氮气流下混合物于100 搅拌反应2h,然后在150 搅拌反应,即得到4-三氟甲氧基硝基苯。

用途简介


本品用于合成杀铃脲的中间体 4-三氟甲氧基苯胺。

用途


本品用于合成杀铃脲的中间体 4-三氟甲氧基苯胺。

物化性质展开↓

密度:
1,447 g/cm3
熔点:
15°C
沸点:
87 °C
闪点:
87-89°C/15mm
折射率:
1.467
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物,高温,明火。

其它信息:

1.       性状:浅黄色液体。

2.       密度(g/mL,25/4):1.447

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):15

5.       沸点(ºC,常压):87
6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.467

8.       闪点(ºC):未确定

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):未确定

14.    临界温度(ºC):未确定

15.    临界压力(KPa):未确定

16.    油水(辛醇/水)分配系数的对数值:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:与水混溶。

安全信息展开↓

海关代码:
2909309090
危险类别码:
R36/37/38
安全说明:
S26-S36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 1394827-04-3

    potassium (4-(trifluoromethoxy)phenyl)trifluoroborate

  • ~91%

  • 713-65-5

    1-硝基-4-(三氟甲氧基)苯

  • 456-55-3

    三氟甲氧基苯

  • ~87%

  • 713-65-5

    1-硝基-4-(三氟甲氧基)苯

  • +

  • 1644-88-8

    1-硝基-2-(三氟甲氧基)苯

化学图谱

  1. 1-硝基-4-(三氟甲氧基)苯质谱(MS)

  2. 1-硝基-4-(三氟甲氧基)苯核磁图(13CNMR)

  3. 1-硝基-4-(三氟甲氧基)苯核磁图(1HNMR)

  4. 1-硝基-4-(三氟甲氧基)苯红外图谱(IR1)

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毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 1-Nitro-4-(trifluoromethoxy)benzene 97% Material Safety Data Sheet
Synonym:
CAS: 713-65-5
Section 1 - Chemical Product   MSDS Name:1-Nitro-4-(trifluoromethoxy)benzene 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
713-65-5 1-Nitro-4-(trifluoromethoxy)benzene 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: 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.
Ingestion:
Get medical aid. Wash mouth out with 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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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 ventilation to keep airborne concentrations low.
Exposure Limits CAS# 713-65-5: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 87 - 89 deg C @15mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H4F3NO3
Molecular Weight: 207

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 713-65-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Nitro-4-(trifluoromethoxy)benzene - Not listed by ACGIH, IARC, or NTP.

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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 713-65-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 713-65-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 713-65-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2909309090

概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。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
摘要/Summary:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


 

1、   摩尔折射率:39.93

2、   摩尔体积m3/mol141.6

3、   等张比容90.2K343.0

4、   表面张力dyne/cm34.3

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:15.83

 

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:6

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55

7.重原子数量:14

8.表面电荷:0

9.复杂度:205

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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