氯乙酸异丙酯

氯乙酸异丙酯 基本信息
CAS号 105-48-6 分子式 C5H9ClO2
分子量 136.57700 精确质量  136.02900
PSA  26.30000 LogP  1.17680

基本信息 展开↓

CAS号:
105-48-6
3D弹球模型:
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分子式:
C5H9ClO2
分子量:
136.57700
中文名称:
氯乙酸异丙酯
英文名称:
Isopropyl Chloroacetate
中文别名:
氯乙酸异丙酯;
氯醋酸异丙酯
英文别名:
Isopropyl Chloroacetate;
Chloroacetic Acid Isopropyl Ester;
Isopropyl chloroacetate;
propan-2-yl 2-chloroacetate
精确分子量/精确质量:
136.02900
极性分子表面积/PSA:
26.30000
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:
MFCD00040410
EINECS:
203-301-7
InChI:
InChI=1/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/p-1

生产制备方法及用途展开↓

制备方法


用作镇痛药萘普生和布洛芬等的中间体。

用途简介


物化性质展开↓

外观与性状:
一种透明无色液体
密度:
1.096 g/mL at 25 °C(lit.)
熔点:
-112ºC
沸点:
149-150 °C(lit.)
闪点:
159 °F
水溶解性:
SLIGHTLY SOLUBLE
折射率:
n20/D 1.419(lit.)
蒸汽压:
0.0768mmHg at 25°C
存储条件/存储方法:

储存于阴凉、通风的库房。远离火种、热源、防静电。应与氧化剂、强碱分开存放,切忌混储。配备相应品种和数量的消防器材。储区应备有泄漏应急处理设备和合适的收容材料。

稳定性相关:

避免与氧化剂接触。

其它信息:

1.     性状:液体。

2.     密度(g/mL,25℃):1.08

3.     相对密度(20℃,4℃):1.0888

4.     相对密度(25℃,4℃):1.0812

5.     沸点(ºC,常压):149-150

6.     常温折射率(n20):1.4192

7.     折射率:1.418-1.42

8.     闪点(ºC):56

9.     常温折射率(n25):1.4175

10.  自燃点或引燃温度(ºC):未确定

11.  蒸气压(mmHg,20ºC):未确定

12.  饱和蒸气压(kPa,℃):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:略溶于水。

安全信息展开↓

包装等级:
III
风险类别:
3
海关代码:
2915400090
WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R10;R25;R36/37/38
安全说明:
S26-S37/39-S45
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:
T:Toxic;

合成路线查看所有的合成路线

  • 79-11-8

    氯乙酸

  • +

  • 67-63-0

    异丙醇

  • ~95%

  • 105-48-6

    氯乙酸异丙酯

  • 79-04-9

    一氯代乙酰氯

  • +

  • 67-63-0

    异丙醇

  • ~83%

  • 105-48-6

    氯乙酸异丙酯

  • 187737-37-7

    187737-37-7

  • +

  • 7637-07-2

    三氟化硼

  • +

  • 79-11-8

    氯乙酸

  • 105-48-6

    氯乙酸异丙酯

化学图谱

  1. 氯乙酸异丙酯质谱(MS)

  2. 氯乙酸异丙酯核磁图(13CNMR)

  3. 氯乙酸异丙酯核磁图(1HNMR)

  4. 氯乙酸异丙酯红外图谱(IR1)

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毒理性展开↓

生态数据:

该物质对水有稍微的危害。

MSDS 展开↓

Name: Isopropyl Chloroacetate 99% Material Safety Data Sheet
Synonym: (1-Methylethyl)-2-Chloroacetate
CAS: 105-48-6
Section 1 - Chemical Product   MSDS Name:Isopropyl Chloroacetate 99% Material Safety Data Sheet
Synonym:(1-Methylethyl)-2-Chloroacetate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
105-48-6 Isopropyl Chloroacetate 99% 203-301-7
Hazard Symbols: None Listed.
Risk Phrases: 10

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Vapors may cause dizziness or suffocation.
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 if irritation develops or persists. Wash clothing before reuse. Flush skin with plenty of soap and water.
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:
Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear. 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. 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. Will burn if involved in a fire. 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.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.

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. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. 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.
Flammables-area.

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# 105-48-6: 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: Not available.
pH: Not available.
Vapor Pressure: 68 mm Hg @20C
Viscosity: Not available.
Boiling Point: 149 - 150 deg C @ 760.00mm Hg
Freezing/Melting Point: -112 deg C
Autoignition Temperature: Not available.
Flash Point: 56 deg C ( 132.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: slightly soluble in water
Specific Gravity/Density: 1.0850g/cm3
Molecular Formula: C5H9ClO2
Molecular Weight: 136.57

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, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: May occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 105-48-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Isopropyl Chloroacetate - 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: ISOPROPYL CHLOROACETATE
Hazard Class: 3
UN Number: 2947
Packing Group: III
IMO
Shipping Name: ISOPROPYL CHLOROACETATE
Hazard Class: 3.3
UN Number: 2947
Packing Group: III
RID/ADR
Shipping Name: ISOPROPYL CHLOROACETATE
Hazard Class: 3
UN Number: 2947
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
R 10 Flammable.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 33 Take precautionary measures against static
discharges.
S 37/39 Wear suitable 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# 105-48-6: No information available.
Canada
CAS# 105-48-6 is listed on Canada's NDSL List.
CAS# 105-48-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 105-48-6 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2915400090

概述:
2915400090 其他一氯代乙酸的盐和酯(包括二氯代乙酸或三氯代乙酸的盐和酯). 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:
2915400090 mono-, di- or trichloroacetic acids, their salts and esters

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:31.79

2、  摩尔体积(cm3/mol):126.3

3、  等张比容(90.2K):291.6

4、  表面张力(dyne/cm):28.4

5、  介电常数:

6、  偶极距(10-24cm3):

7、  极化率:12.60

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:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:8

8.表面电荷:0

9.复杂度:80.5

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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