3-氯丙酰氯

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

3-氯丙酰氯 基本信息

中文名称:
3-氯丙酰氯 
中文别名:
3-氯丙酰氯;
β-氯丙酰氯;
3-氯代丙酰氯 
英文名称:
3-Chloropropionyl chloride
英文别名:
3-Chloropropionyl chloride;
Chloropropionyl chloride;
3-Chloropropionyl chlorode;
3-chloro propionic acid chloride;
3-Chlorpropionylchlorid;
3-Chloropropanoyl chloride;
3-Chloropropionyl ch;
3-Chloropropinyl chloride;
3-chloro-n-propionyl chloride;
3-chloro-propanoylchlorid;
b-Chloropropanoyl chloride 
CAS No.:
625-36-5
分 子 式:

C3H4Cl2O

分 子 量:
126.97
精确分子量:
125.96400
PSA:
17.07000
MDL:
MFCD00000747
EINECS:
210-890-4
BRN:
635814
InChI:
InChI=1/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2
危险品标志:

VeryT+

风险术语:

R10;R14;R26

安全术语:

S16;S36/37/39;S38

分子结构式:
SDS:
查看

3-氯丙酰氯 制备方法及用途

制备方法

1.由丙酸与硫酰氯、亚硫酰氯反应而得。将59.2g丙酸、54.0g硫酰氯和61.6g四氯化碳混合,再加入0.5g过氧化苯甲酰。避光回流1.5h直到再没有气体逸出为止。再加入过量的亚硫酰氯190.4g,回流4h。然后常压蒸除溶剂,过量的亚硫酰氯和丙酰氯。将余物减压分馏,收集51-54℃(13.3kPa)馏分为2-氯丙酰氯,收集81-84℃(13.3kPa)馏分为3-氯丙酰氯,两者分别占45%和55%,总产率为75%。2.制法: 于装有搅拌器、回流冷凝器(顶部连氯化钙干燥管并与酸性气体吸收装置相连)的反应瓶中,加入丙酸(2)59.2g(0.8mol),硫酰氯54g,四氯化碳45mL,搅拌均匀后加入过氧化苯甲酰0.5g。避光加热回流反应1.5h左右,直至没有气体逸出为止。再加入过量的亚硫酰氯190g,回流反应4h。常压蒸馏,蒸出溶剂、亚硫酰氯和丙酰氯,剩余物减压分馏,收集51~54℃/13.3kPa的馏分,为2-氯丙酰氯,收集81~84℃/13.3kPa的馏分,为3-氯丙酰氯(1)。二者分别占45%和55%,总收率75%。

合成制备方法

1.由丙酸与硫酰氯、亚硫酰氯反应而得。将59.2g丙酸、54.0g硫酰氯和61.6g四氯化碳混合,再加入0.5g过氧化苯甲酰。避光回流1.5h直到再没有气体逸出为止。再加入过量的亚硫酰氯190.4g,回流4h。然后常压蒸除溶剂,过量的亚硫酰氯和丙酰氯。将余物减压分馏,收集51-54℃(13.3kPa)馏分为2-氯丙酰氯,收集81-84℃(13.3kPa)馏分为3-氯丙酰氯,两者分别占45%和55%,总产率为75%。

2.制法:      

于装有搅拌器、回流冷凝器(顶部连氯化钙干燥管并与酸性气体吸收装置相连)的反应瓶中,加入丙酸(2)59.2g(0.8mol),硫酰氯54g,四氯化碳45mL,搅拌均匀后加入过氧化苯甲酰0.5g。避光加热回流反应1.5h左右,直至没有气体逸出为止。再加入过量的亚硫酰氯190g,回流反应4h。常压蒸馏,蒸出溶剂、亚硫酰氯和丙酰氯,剩余物减压分馏,收集51~54℃/13.3kPa的馏分,为2-氯丙酰氯,收集81~84℃/13.3kPa的馏分,为3-氯丙酰氯(1)。二者分别占45%和55%,总收率75%。[1]

用途简介

用于有机合成。

用途

用于有机合成。

3-氯丙酰氯 物化性质

外观与性状:
透明至棕色液体
密度:
1.33 g/mL at 25 °C(lit.)
熔点:
-32 °C
沸点:
143-145 °C(lit.)
闪点:
146 °F
水溶解性:
reacts
折射率:
n20/D 1.457(lit.)
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。避免湿气和水分。远离氧化剂,水源,勿与强碱一起存放。

稳定性相关:

远离氧化物,水分,碱,活性金属。

其它信息:

1.       性状:无色液体。

2.       密度(g/mL,25/4℃):1.325

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):-32

5.       沸点(ºC,常压):143-145

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:1.457

8.       闪点(ºC):59

9.       比旋光度(º):未确定

10.    自燃点或引燃温度(ºC):460

11.    蒸气压(kPa,25ºC):10

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:微溶于水。

3-氯丙酰氯 安全信息

包装等级:
I
风险类别:
6.1
海关代码:
29159080
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R10;R14;R22;R26;R35
安全说明:
S23-S26-S36/37/39-S45-S38-S16-S8
安全标志:
S23:不要吸入蒸汽。
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:
T+:Verytoxic;

3-氯丙酰氯 毒理性

生态数据:

对水稍微有危害的,不要让未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。

3-氯丙酰氯 MSDS

Name: 3-Chloropropionyl Chloride 98% Material Safety Data Sheet
Synonym: None
CAS: 625-36-5
Section 1 - Chemical Product   MSDS Name:3-Chloropropionyl Chloride 98% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
625-36-5 3-CHLOROPROPIONYL CHLORIDE 98 210-890-4
Hazard Symbols: T+ C
Risk Phrases: 10 14 26 35

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable. Reacts violently with water. Very toxic by inhalation.
Causes severe burns.Corrosive.Lachrymator (substance which increases the flow of tears).
Potential Health Effects
Eye:
Causes eye burns. Lachrymator (substance which increases the flow of tears).
Skin:
Causes severe burns with delayed tissue destruction.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
Inhalation:
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. Vapors may cause dizziness or suffocation.
Chronic:
None

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.
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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Water Reactive. Material will react with water and may release a flammable and/or toxic gas. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. May ignite or explode on contact with steam or moist air.
Extinguishing Media:
Use dry sand or earth to smother fire. Do NOT use water directly on fire. Use water spray to cool fire-exposed containers. Use foam, dry chemical, or carbon dioxide. Do NOT use straight streams of water.
Contact professional fire-fighters immediately.

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. Do not expose spill to water. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
  Handling:
Do not allow water to get into the container because of violent reaction. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on 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. Use with adequate ventilation. Use only in a chemical fume hood. Discard contaminated shoes. 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 cool, dry place. Keep container closed when not in use. Store in a tightly closed container. Keep away from water.
Flammables-area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use explosion-proof ventilation equipment. 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# 625-36-5: 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: clear, colorless
Odor: Stench
pH: Not available.
Vapor Pressure: 10 mbar @ 20 deg C
Viscosity: 1.4 mPas 20 deg C
Boiling Point: 143 - 145 deg C @ 760.00mm Hg
Freezing/Melting Point: -32 deg C
Autoignition Temperature: 490 deg C ( 914.00 deg F)
Flash Point: 30 deg C ( 86.00 deg F)
Explosion Limits, lower: 8.80 vol %
Explosion Limits, upper: 20.20 vol %
Decomposition Temperature: 30 deg C
Solubility in water:
Specific Gravity/Density: 1.3300g/cm3
Molecular Formula: C3H4Cl2O
Molecular Weight: 126.97

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Combines vigorously or explosively with water.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Acids, oxidizing materials, water.
Hazardous Decomposition Products:
Hydrogen chloride, phosgene, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 625-36-5 unlisted.
LD50/LC50:
Not available.
Not available.
Carcinogenicity:
3-CHLOROPROPIONYL 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: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.*
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
IMO
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1 (8)
UN Number: 2927
Packing Group: II
RID/ADR
Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2927
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+ C
Risk Phrases:
R 10 Flammable.
R 14 Reacts violently with water.
R 26 Very toxic by inhalation.
R 35 Causes severe burns.
Safety Phrases:
S 8 Keep container dry.
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 33 Take precautionary measures against static
discharges.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 38 In case of insufficient ventilation, wear
suitable respiratory equipment.
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# 625-36-5: 1
Canada
CAS# 625-36-5 is listed on Canada's NDSL List.
CAS# 625-36-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 625-36-5 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

3-氯丙酰氯 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:25.67

2、   摩尔体积(cm3/mol):97.9

3、   等张比容(90.2K):233.4

4、   表面张力(dyne/cm):32.2

5、   极化率(10-24cm3):10.17

 

计算化学数据

1.疏水参数计算参考值(XlogP):1.3

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:2

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:6

8.表面电荷:0

9.复杂度:52.8

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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