4-溴-2,3,5,6-四氟三氟甲苯

4-溴-2,3,5,6-四氟三氟甲苯 基本信息
CAS号 17823-46-0 分子式 C7BrF7
分子量 296.96800 精确质量  295.90700
PSA  0.00000 LogP  4.02430

基本信息 展开↓

CAS号:
17823-46-0
3D弹球模型:
立即前往扯扯看
分子式:
C7BrF7
分子量:
296.96800
中文名称:
4-溴-2,3,5,6-四氟三氟甲苯
英文名称:
1-bromo-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
中文别名:
4-溴-2,3,5,6-四氟三氟甲苯;
4-溴-2,3,5,6-四氟(三氟甲基)苯;
4-三氟甲基-2,3,5,6-四氟溴苯
英文别名:
1-bromo-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene;
4-trifluoromethyltetrafluorophenylbromide;
4-Bromo-α,α,α,2,3,5,6-heptafluorotoluene;
1-bromo-4-trifluoromethyltetrafluorobenzene;
4-Bromoperfluorotoluene;
4-bromoheptafluorotoluene;
1-bromo-4-(trifluoromethyl)-2,3,5,6-tetrafluorobenzene;
p-Bromoheptafluorotoluene;
Heptafluoro-p-tolyl bromide;
4-bromotrifluoromethyltetrafluorobenzene;
4-Bromo-alpha,alpha,alpha,2,3,5,6-heptafluorotoluene;
4-Bromo-2,3,5,6-tetrafluorobenzotrifluoride;
4-Trifluoromethyl-2,3,5,6-tetrafluorobromobenzene
精确分子量/精确质量:
295.90700
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:
MFCD00075240
PubChem:
24860984
InChI:
InChI=1/C7BrF7/c8-2-5(11)3(9)1(7(13,14)15)4(10)6(2)12

物化性质展开↓

外观与性状:
透明无色液体
密度:
1.929 g/mL at 25 °C(lit.)
沸点:
152-153 °C(lit.)
闪点:
145 °F
折射率:
n20/D 1.429(lit.)
蒸汽压:
4.46mmHg at 25°C
存储条件/存储方法:

常温密闭避光,通风干燥

稳定性相关:

常温常压下稳定

避免的物料:氧化物

其它信息:

1.       性状:不确定

2.       密度(g/mL,25/4):1.929(lit.)

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):不确定

5.       沸点ºC,常压):152-153(lit.)

6.       沸点(ºC, 5.2kPa):不确定

7.       折射率:n20/D 1.429(lit.)

8.       闪点(ºC):145

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

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:
R36/37/38
安全说明:
S26
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。
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 651-84-3

    4-(三氟甲基)-2,3,5,6-四氟苯硫酚

  • ~93%

  • 17823-46-0

    4-溴-2,3,5,6-四氟三氟甲苯

  • 434-64-0

    八氟甲苯

  • ~88%

  • 17823-46-0

    4-溴-2,3,5,6-四氟三氟甲苯

  • 651-80-9

    2,3,5,6-四氟三氟甲苯

  • ~1%

  • 17823-46-0

    4-溴-2,3,5,6-四氟三氟甲苯

  • +

  • 16825-99-3

    1,4-Cyclohexadiene, 1,3,3,4,6,6-hexafluoro-2-(trifluoromethyl)-

化学图谱

  1. 4-溴-2,3,5,6-四氟三氟甲苯红外图谱(IR1)

  2. 4-溴-2,3,5,6-四氟三氟甲苯质谱(MS)

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毒理性展开↓

生态数据:

通常对水体是稍微有害的,不要将未稀释或大量产品接触地下水,水道或污水系统,未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Bromo-Alpha Alpha Alpha 2 3 5 6-Heptafluorotoluene 99% Material Safety Data Sheet
Synonym: None known
CAS: 17823-46-0
Section 1 - Chemical Product   MSDS Name:4-Bromo-Alpha Alpha Alpha 2 3 5 6-Heptafluorotoluene 99% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17823-46-0 4-Bromo-Alpha, Alpha, Alpha,2,3,5,6-He 99 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. 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. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Can produce delayed pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
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:
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. 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.

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. Avoid runoff into storm sewers and ditches which lead to waterways. 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. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. 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.

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# 17823-46-0: 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:
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: clear, colorless
Odor: toluene-like odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 152 - 153 deg C @ 760.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 62 deg C ( 143.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.9290g/cm3
Molecular Formula: C7BrF7
Molecular Weight: 296.96

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:
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# 17823-46-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Bromo-Alpha, Alpha, Alpha,2,3,5,6-Heptafluorotoluene - 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 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 17823-46-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17823-46-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17823-46-0 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:38.89

2、   摩尔体积(m3/mol):155.9

3、   等张比容(90.2K):343.4

4、   表面张力(dyne/cm):23.5

5、   极化率10-24cm3):15.42

计算化学数据


1.疏水参数计算参考值(XlogP):3.9

2.氢键供体数量:0

3.氢键受体数量:7

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:15

8.表面电荷:0

9.复杂度:214

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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