3,5-二氯-4-氟三氟甲苯

3,5-二氯-4-氟三氟甲苯 基本信息
CAS号 77227-81-7 分子式 C7H2Cl2F4
分子量 232.99000 精确质量  231.94700
PSA  0.00000 LogP  4.15130

基本信息 展开↓

CAS号:
77227-81-7
3D弹球模型:
立即前往扯扯看
分子式:
C7H2Cl2F4
分子量:
232.99000
中文名称:
3,5-二氯-4-氟三氟甲苯
英文名称:
3,5-Dichloro-4-Fluorobenzotrifluoride
中文别名:
3,5-二氯-4-氟三氟甲苯;
3.5-二氯-4-氟三氟甲苯
英文别名:
3,5-Dichloro-4-Fluorobenzotrifluoride;
1,3-dichloro-2-fluoro-5-(trifluoromethyl)benzene
精确分子量/精确质量:
231.94700
极性分子表面积/PSA:
0.00000
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:
MFCD00068183
EINECS:
000-000-0
PubChem:
24865914
BRN:
6199573
InChI:
InChI=1/C7H2Cl2F4/c8-4-2-6(10)5(9)1-3(4)7(11,12)13/h1-2H

物化性质展开↓

外观与性状:
无色液体
密度:
1.555 g/mL at 25 °C(lit.)
沸点:
166-168 °C(lit.)
闪点:
164 °F
折射率:
n20/D 1.462(lit.)
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。远离热,明火。

稳定性相关:

远离强氧化剂,强还原剂,热,明火和火花。

其它信息:

1.       性状:黄色液体

2.       密度(g/mL,25/4):1.55

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):166-168

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.461-1.463

8.       闪点(ºC):73

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

 

安全信息展开↓

海关代码:
2903999090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R41
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:
Xn:Harmful;

合成路线查看所有的合成路线

  • 13755-29-8

    氟硼酸钠

  • +

  • 24279-39-8

    2,6-二氯-4-三氟甲基苯胺

  • 77227-81-7

    3,5-二氯-4-氟三氟甲苯

  • 50594-82-6

    3,4,5-三氯三氟甲苯

  • 104554-79-2

    1,2-dichloro-3-fluoro-5-trifluoromethylbenzene

  • +

  • 77227-81-7

    3,5-二氯-4-氟三氟甲苯

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: 3 5-Dichloro-4-fluorobenzotrifluoride 98% Material Safety Data Sheet
Synonym: 1,3-Dichloro-2-fluoro-5-(trifluoromethyl)-benzene; 3,5-Dichloro-4-fluoro-alpha,alpha,alpha-trifluorotoluen
CAS: 77227-81-7
Section 1 - Chemical Product   MSDS Name:3 5-Dichloro-4-fluorobenzotrifluoride 98% Material Safety Data Sheet
Synonym:1,3-Dichloro-2-fluoro-5-(trifluoromethyl)-benzene; 3,5-Dichloro-4-fluoro-alpha,alpha,alpha-trifluorotoluen

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
77227-81-7 3,5-Dichloro-4-fluorobenzotrifluoride 98.0 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.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
Chronic:
No information found.

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:
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.
Antidote: None reported.

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Combustible liquid.
Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. 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. Use with adequate ventilation. Wash clothing before reuse. 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.

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# 77227-81-7: 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. 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
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 166 - 168 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 73 deg C ( 163.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.5550g/cm3
Molecular Formula: C7H2Cl2F4
Molecular Weight: 232.99

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.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 77227-81-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dichloro-4-fluorobenzotrifluoride - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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# 77227-81-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 77227-81-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 77227-81-7 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:2903999090

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
摘要/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%

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:41.01

2、   摩尔体积(m3/mol):151.0

3、   等张比容(90.2K):343.3

4、   表面张力(dyne/cm):26.6

5、   极化率10-24cm3):16.26

计算化学数据


1.疏水参数计算参考值(XlogP):4.2

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: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:13

8.表面电荷:0

9.复杂度:170

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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