4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯

4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯 基本信息
CAS号 4093-31-6 分子式 C11H12ClNO4
分子量 257.67000 精确质量  257.04500
PSA  64.63000 LogP  2.16660

基本信息 展开↓

CAS号:
4093-31-6
3D弹球模型:
立即前往扯扯看
分子式:
C11H12ClNO4
分子量:
257.67000
中文名称:
4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯
英文名称:
Methyl 4-acetamido-5-chloro-2-methoxybenzoate
中文别名:
4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯;
5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯;
4-(乙氨基)-5-氯-2-甲氧基苯甲酸甲酯
英文别名:
Methyl 4-acetamido-5-chloro-2-methoxybenzoate;
methyl 4-(acetylamino)-5-chloro-2-methoxybenzoate;
METHYL 4-ACETAMIDO-5-CHLORO-2-METHOXY-BENZOATE;
Methyl 4-acetamido-5-chloro-o-anisate;
4-acetylamino-5-chloro-2-methoxy-benzoic acid methyl ester;
2'-chloro-5'-methoxy-4'-(methoxycarbonyl)acetanilide;
Metoclopramide Related Compound B;
methyl 2-methoxy-4-acetylamino-5-chlorobenzoate;
methyl 2-methoxy-4-acetamido-5-chlorobenzoate
精确分子量/精确质量:
257.04500
极性分子表面积/PSA:
64.63000
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:
MFCD00048191
EINECS:
223-840-1
PubChem:
24870069
InChI:
InChI=1/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)

生产制备方法及用途展开↓

制备方法


用对乙酰氨基水杨酸甲酯与硫酸二甲酯反应,醚化得到对乙酰氨基-邻甲氧基甲酸甲酯。将后者以氯气氯化制得该品。

用途简介


医药化工中间体。

物化性质展开↓

外观与性状:
固体
密度:
1.312g/cm3
熔点:
153-156 °C
沸点:
440.2ºC at 760mmHg
闪点:
220ºC
折射率:
1.564
存储条件/存储方法:

避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定

安全信息展开↓

海关代码:
2924299090
危险类别码:
R20/21/22
安全说明:
S24/25-S36
安全标志:
S36:穿戴合适的防护服装。
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 20896-27-9

    4-氨基-5-氯-2-甲氧基苯甲酸甲酯

  • +

  • 108-24-7

    乙酸酐

  • ~80%

  • 4093-31-6

    4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯

  • 4093-29-2

    胃复安甲基物

  • ~30%

  • 4093-31-6

    4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯

  • 7206-70-4

    4-氨基-5-氯-2-甲氧基苯甲酸

  • 4093-31-6

    4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯

毒理性展开↓

生态数据:

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: Methyl 4-Acetamido-5-Chloro-2-Methoxybenzoate 99+% Material Safety Data Sheet
Synonym: None
CAS: 4093-31-6
Section 1 - Chemical Product   MSDS Name:Methyl 4-Acetamido-5-Chloro-2-Methoxybenzoate 99+% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4093-31-6 Benzoic Acid,4-(Acetylamino)-5-Chloro- 99+ 223-840-1
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
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.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:

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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4093-31-6: 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: Solid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 153 - 155 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: C11H12ClNO4
Molecular Weight: 257.66

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide, chloride fumes.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4093-31-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzoic Acid,4-(Acetylamino)-5-Chloro-2-Methoxy-, Methyleste - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
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# 4093-31-6: No information available.
Canada
CAS# 4093-31-6 is listed on Canada's NDSL List.
CAS# 4093-31-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4093-31-6 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:2924299090

概述:
2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 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, 包装
摘要/Summary:
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. 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↓

计算化学数据


1.疏水参数计算参考值(XlogP):1.6

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:7

6.拓扑分子极性表面积64.6

7.重原子数量:17

8.表面电荷:0

9.复杂度:297

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

上下游相关产品

上游产品

更多
  • 4093-29-2

    胃复安甲基物

  • 20896-27-9

    4-氨基-5-氯-2-甲氧基苯甲酸甲酯

  • 108-24-7

    乙酸酐

  • 27492-84-8

    2-甲氧基-4-氨基苯甲酸甲酯

  • 4093-28-1

    对乙酰氨基-邻甲氧基苯甲酸甲酯

下游产品

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  • 364-62-5

    甲氧氯普胺

  • 24190-77-0

    4-乙酰氨基-5-氯-2-羟基苯甲酸甲酯

  • 24201-13-6

    2-甲氧基-4-乙酰胺基-5-氯苯甲酸

  • 7206-70-4

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  • 126463-85-2

    4-乙酰氨基-5-氯-2-甲氧基-3-硝基苯甲酸甲酯

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