2,4,6-三氟苯甲酰氯

2,4,6-三氟苯甲酰氯 基本信息
CAS号 79538-29-7 分子式 C7H2ClF3O
分子量 194.53800 精确质量 　193.97500
PSA 　17.07000 LogP 　2.48290
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
79538-29-7
3D弹球模型：
立即前往扯扯看
分子式：
C7H2ClF3O
分子量：
194.53800
中文名称：
2,4,6-三氟苯甲酰氯
英文名称：
2,4,6-TRIFLUOROBENZOYL CHLORIDE
中文别名：
2,4,6-三氟苯甲酰氯;
二氢-1,4,5,8-四羟基蒽醌
英文别名：
2,4,6-TRIFLUOROBENZOYL CHLORIDE;
2,4,6-trifluorobenzoic acid chloride;
2.4.6-Trifluor-benzoesaeurechlorid;
2,4,6-tri-fluorobenzoyl chloride;
2,3-DIHYDROXY-1,4,5,8-TETRAHYDROXYANTHRAQUINONE
精确分子量/精确质量：
193.97500
极性分子表面积/PSA：
17.07000
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：
MFCD00070810
BRN：
1958563
InChI：
InChI:1S/C7H2ClF3O/c8-7(12)6-4(10)1-3(9)2-5(6)11/h1-2H

物化性质展开↓

外观与性状：
无色液体
密度：
1.484
沸点：
167-168°C
闪点：
167-168°C
水溶解性：
hydrolysis in water
折射率：
1.4825-1.4845
存储条件/存储方法：

存放在充有干爽惰性气体的容器内，并放在阴凉，干爽处。储存的地方必须上锁，钥匙必须交给技术专家和他们的助手保管。切勿与酸性物质存放在一起，远离水源。

稳定性相关：

远离氧化物，酸，水分。

其它信息：

1.       性状：液体。

2.       密度（g/mL,25/4℃）：1.484

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：167-168

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：1.4825-1.4845

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：未确定。

安全信息展开↓

包装等级：
II
风险类别：
8
海关代码：
2916399090
危险类别码：
R34
安全说明：
S45-S36/37/39-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。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
C:Corrosive;

合成路线查看所有的合成路线

  • 28314-80-9

    2,4,6-三氟苯甲酸

  • →

  • 79538-29-7

    2,4,6-三氟苯甲酰氯

毒理性展开↓

生态数据：

对水稍微有危害的，不要让未稀释或者大量产品接触地下水，水道或者污水系统。若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 2 4 6-Trifluorobenzoyl chloride Material Safety Data Sheet
Synonym: None
CAS: 79538-29-7
Section 1 - Chemical Product   MSDS Name:2 4 6-Trifluorobenzoyl chloride Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
79538-29-7 2,4,6-Trifluorobenzoyl chloride 98 unlisted
Hazard Symbols: C
Risk Phrases: 34
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.
Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
If inhaled, remove to fresh air. 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 of water will produce irritating and toxic vapors of hydrogen chloride.
Hydrochloric acid solutions react with most metals, forming flammable hydrogen gas.
Extinguishing Media:
Use carbon dioxide or dry chemical. Do NOT get water inside 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. Provide ventilation. Do not get water inside containers.
Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes.
Keep from contact with moist air and steam.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store protected from moisture.
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# 79538-29-7: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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
Odor: pungent odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: Hydrolysis.
Specific Gravity/Density:
Molecular Formula: C7H2ClF3O
Molecular Weight: 194.54
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Exposure to moist air or water.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 79538-29-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4,6-Trifluorobenzoyl chloride - 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
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 79538-29-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79538-29-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79538-29-7 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：2916399090

概述：
2916399090 其他芳香一元羧酸. 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, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary：
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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：36.47

2、   摩尔体积（m3/mol）：128.4

3、   等张比容（90.2K）：312.4

4、   表面张力（dyne/cm）：35.0

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：14.46

计算化学数据

1.疏水参数计算参考值（XlogP）:2.7

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17.1

7.重原子数量:12

8.表面电荷:0

9.复杂度:176

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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