2,2,2-三氟乙烷磺酰氯

2,2,2-三氟乙烷磺酰氯 基本信息
CAS号 1648-99-3 分子式 C2H2ClF3O2S
分子量 182.54900 精确质量  181.94200
PSA  42.52000 LogP  2.19810

基本信息 展开↓

CAS号:
1648-99-3
3D弹球模型:
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分子式:
C2H2ClF3O2S
分子量:
182.54900
中文名称:
2,2,2-三氟乙烷磺酰氯
英文名称:
2,2,2-Trifluoroethanesulfonyl chloride
中文别名:
2,2,2-三氟乙烷磺酰氯;
2,2,2-三氟-乙硫酰氯;
2,2,2-三氟-1-(噻吩-2-基)乙胺
英文别名:
2,2,2-Trifluoroethanesulfonyl chloride;
2,2,2-TRIFLUOROETHANESULFONYL CHLORIDE
精确分子量/精确质量:
181.94200
极性分子表面积/PSA:
42.52000
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:
MFCD00007458
EINECS:
216-713-7
PubChem:
24859467
BRN:
1860983
InChI:
InChI=1/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2

物化性质展开↓

外观与性状:
透明无色液体
密度:
1.651 g/mL at 25 °C(lit.)
沸点:
140-141 °C(lit.)
闪点:
162 °F
折射率:
n20/D 1.388(lit.)
蒸汽压:
5.59mmHg at 25°C
存储条件/存储方法:

4°C条件下密封保存

稳定性相关:

常温常压下稳定,避免氧化物接触

其它信息:

1.       性状:液体。

2.       密度(g/mL,25/4): 1.651

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):140-141

6.       沸点(ºC,5.2kPa): 未确定

7.       折射率: 1.3880

8.       闪点(ºC): 72

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:
III
风险类别:
8
海关代码:
2904909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R34
安全说明:
S26-S36/37/39-S45
危险标志:
C: Corrosive;

合成路线查看所有的合成路线

  • 77745-03-0

    苄基2,2,2-三氟乙基硫醚

  • ~69%

  • 1648-99-3

    2,2,2-三氟乙烷磺酰氯

  • 77745-01-8

    tert-butyl(2,2,2-trifluoroethyl)sulfane

  • ~61%

  • 1648-99-3

    2,2,2-三氟乙烷磺酰氯

  • 77745-03-0

    苄基2,2,2-三氟乙基硫醚

  • ~55%

  • 1648-99-3

    2,2,2-三氟乙烷磺酰氯

  • +

  • 100-44-7

    苄基氯

化学图谱

  1. 2,2,2-三氟乙烷磺酰氯红外图谱(IR1)

  2. 2,2,2-三氟乙烷磺酰氯质谱(MS)

  3. 2,2,2-三氟乙烷磺酰氯核磁图(13CNMR)

  4. 2,2,2-三氟乙烷磺酰氯核磁图(1HNMR)

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毒理性展开↓

毒理学数据:

对眼睛、皮肤、粘膜有刺激作用。

MSDS 展开↓

Name: 2 2 2-Trifluoroethanesulfonyl Chloride 99 % Material Safety Data Sheet
Synonym: Tresyl Chloride
CAS: 1648-99-3
Section 1 - Chemical Product   MSDS Name:2 2 2-Trifluoroethanesulfonyl Chloride 99 % Material Safety Data Sheet
Synonym:Tresyl Chloride

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1648-99-3 2,2,2-Trifluoroethanesulfonyl Chloride 99% 216-713-7
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.Lachrymator (substance which increases the flow of tears).Corrosive.
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin burns.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
Inhalation:
May cause irritation of the respiratory tract with burning pain in the nose and throat, coughing, wheezing, shortness of breath and pulmonary edema. Causes chemical burns to the respiratory tract.
Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

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. Will burn if involved in a fire. 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:
Use water spray to cool fire-exposed containers. Use agent most appropriate to extinguish fire. Do NOT get water inside 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. 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. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Avoid contact with eyes, skin, and clothing. Do not breathe dust, vapor, mist, or gas. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous.
Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Use with adequate ventilation. Do not allow contact with water. Discard contaminated shoes. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep from contact with moist air and steam.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Keep under a nitrogen blanket. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep refrigerated. (Store below 4C/39F.) 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# 1648-99-3: 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 minimize contact with skin.
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.

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: 64 - 67 deg C @ 45.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 72 deg C ( 161.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.6510g/cm3
Molecular Formula: C2H2ClF3O2S
Molecular Weight: 182.55

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, moisture, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1648-99-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,2,2-Trifluoroethanesulfonyl 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: II
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: II

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 23 Do not inhale gas/fumes/vapour/spray.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 27 Take off immediately all contaminated clothing.
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 1648-99-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1648-99-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1648-99-3 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:2904909090

概述:
2904909090 其他烃的磺化、硝化、亚硝化衍生物(不论是否卤化). 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:
HS:2904909090 sulphonated, nitrated or nitrosated derivatives of hydrocarbons, whether or not halogenated 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:25.31

2、   摩尔体积(m3/mol):110.3

3、   等张比容(90.2K):256.9

4、   表面张力(dyne/cm):29.3

5、   介电常数(F/m):无可用

6、   极化率10-24cm3):10.03

计算化学数据


1.疏水参数计算参考值(XlogP):1.5

2.氢键供体数量:0

3.氢键受体数量:5

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42.5

7.重原子数量:9

8.表面电荷:0

9.复杂度:175

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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上游产品

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下游产品

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