3-氯苯氧基乙酸

3-氯苯氧基乙酸 基本信息
CAS号 588-32-9 分子式 C8H7ClO3
分子量 186.59200 精确质量  186.00800
PSA  46.53000 LogP  1.80340

基本信息 展开↓

CAS号:
588-32-9
3D弹球模型:
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分子式:
C8H7ClO3
分子量:
186.59200
中文名称:
3-氯苯氧基乙酸
英文名称:
(3-Chlorophenoxy)acetic Acid
中文别名:
3-氯苯氧基乙酸;
间氯苯氧乙酸
英文别名:
(3-Chlorophenoxy)acetic Acid;
2-(3-chlorophenoxy)acetic acid
精确分子量/精确质量:
186.00800
极性分子表面积/PSA:
46.53000
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:
MFCD00015850
EINECS:
209-616-6
BRN:
1911185
InChI:
InChI=1/C8H7ClO3/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1

物化性质展开↓

外观与性状:
白色晶体
密度:
1.366 g/cm3
熔点:
106-111 °C
沸点:
315.2ºC at 760 mmHg
闪点:
144.4ºC
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

稳定性和反应性:

要避免的物料:氧化物。

要分解的产品:一氧化碳和二氧化碳,氯化氢。

其它信息:

一、物性数据

1.       熔点(ºC):106-111

2.  性状:白色结晶

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2918990090
危险类别码:
R22
安全说明:
S22-S36/37
安全标志:
S22:不要吸入粉尘。
:
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 108-43-0

    3-氯苯酚

  • +

  • 79-11-8

    氯乙酸

  • ~79%

  • 588-32-9

    3-氯苯氧基乙酸

  • 79-14-1

    羟基乙酸

  • +

  • 625-99-0

    1-氯-3-碘苯

  • ~76%

  • 588-32-9

    3-氯苯氧基乙酸

  • 108-43-0

    3-氯苯酚

  • +

  • 107-59-5

    氯乙酸叔丁酯

  • 588-32-9

    3-氯苯氧基乙酸

毒理性展开↓

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 3-Chlorophenoxyacetic acid 98% Material Safety Data Sheet
Synonym:
CAS: 588-32-9
Section 1 - Chemical Product   MSDS Name:3-Chlorophenoxyacetic acid 98% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
588-32-9 3-Chlorophenoxyacetic acid 98% 209-616-6
Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: 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.
Ingestion:
Get medical aid. Wash mouth out with 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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 588-32-9: Personal Protective Equipment Eyes: Not available.
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: Powder
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 106 - 111 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7ClO3
Molecular Weight: 186.59

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 588-32-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chlorophenoxyacetic acid - 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: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 588-32-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 588-32-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 588-32-9 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:2918990090

概述:
2918990090. 其他含其他附加含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0%. 退税率:13.0%. 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
摘要/Summary:
2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . 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


分子性质数据:

1   摩尔折射率:44.02

2   摩尔体积(m3/mol):136.5

3   等张比容(90.2K):361.3

4   表面张力(dyne/cm):49.1

5 极化率(10-24cm3):17.45

计算化学数据


四、计算化学数据:

1、   疏水参数计算参考值(XlogP):2

2、   氢键供体数量:1

3、   氢键受体数量:3

4、   可旋转化学键数量:3

5、   拓扑分子极性表面积(TPSA):46.5

6、   重原子数量:12

7、   表面电荷:0

8、   复杂度:160

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:0

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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