4093-31-6 (5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯,Methyl 4-Acetylamino-5-chloro-2-methoxybenzoate)

快速询单

结构式：

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯MOL文件

CAS号：

4093-31-6

中文名称：

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯

英文名称：

Methyl 4-Acetylamino-5-chloro-2-methoxybenzoate

安全信息：

分子式：

C₁₁H₁₂ClNO₄

分子量：

257.670282363892

API：

Metoclopramide

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6)名称与标识符

名称

中文别名：

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯;4-乙酰氨基-5-氯-2-甲氧基苯甲酸酯;2-甲氧基-4-乙酰胺基-5-氯苯甲酸甲酯;4-(乙氨基)-5-氯-2-甲氧基苯甲酸甲酯;甲氧氯普安相关物质B;甲氧氯普胺氯化物;甲氧氯普胺杂质B;盐酸甲氧氯普胺杂质B(EP) 标准品;4-乙酰氨基-5-氯-2-甲氧基苯甲酸甲酯;

英文别名：

Methyl 4-acetamido-5-chloro-2-methoxybenzoate;4-(acetylamino)-5-chloro-2-methoxy-benzoicacimethylester;4-ACETYLAMINO-5-CHLORO-2-METHOXY-BENZOIC ACID METHYL ESTER;4-ACETAMIDO-5-CHLORO-2-METHOXYBENZOIC ACID METHYL ESTER;METHYL 4-ACETAMIDO-5-CHLORO-O-ANISATE;4-Acethylamino-2-Methoxy-5-Nitro Benzoic acid Methyl Ester;5-Chloro-4-acetamid-2-methoxy methyl benzoate;5-Chloro-4-acetamido-2-methoxybenzoic acid methylester;Methyl-2-methoxy-4-acetylamino-5-chlorobenzoate;Acetamido-5-chloro-2-methoxybenzoicacidmethylester;METHYL 4-(ACETYLAMIDO)-5-CHLORO-2-METHOXYBENZOATE;2-METHOXY-4-ACETAMIDO-5-CHLOROBENZOICACIDMETHYLESTER;5-Chloro-4-acetamido-2-methoxy-benzoic acid methyl ester;Methyl 5-chloro-4-acetamino-2-methoxybenzoate;Methyl 4-Acetylamino;Methyl 4-Acetylamino-5-chloro-2-methoxybenzoate;2'-chloro-5'-methoxy-4'-(methoxycarbonyl)acetanilide;methyl 2-methoxy-4-acetamido-5-chlorobenzoate;methyl 2-methoxy-4-acetylamino-5-chlorobenzoate;methyl 4-(acetylamino)-5-chloro-2-methoxybenzoate;METHYL 4-ACETAMIDO-5-CHLORO-2-METHOXY-BENZOATE;Metoclopramide Related Compound B;Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester;3D7Z5O4UXA;OUEXNQRVYGYGIK-UHFFFAOYSA-N;2-methoxy-4-acetylamino-5-chloro methyl benzoate;DSSTox_CID_31529;DSSTox_RID_97414;Oprea1_093629;DSSTox_GSID_;DTXSID6057740;4-(N-acetylamino)-5-chloro-2-methoxybenzoic acid, methyl ester;NCGC00253723-01;AC7971;CAS-4093-31-6;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;BCP30994;Tox21_113842;AKOS002952816;methyl 5-chloro-4-acetamido-2-methoxybenzoate;CHEMBL3561753;4093-31-6;AC-14848;SR-01000944779;MFCD00048191;W-106329;CS-0128349;DTXCID3031529;Methyl4-acetamido-5-chloro-2-methoxybenzoate;FT-0617372;SR-01000944779-1;UNII-3D7Z5O4UXA;Q27257067;EINECS 223-840-1;METOCLOPRAMIDE IMPURITY B [EP IMPURITY];NS00008261;AS-12356;Methyl 4-acetamido-5-chloro-2-methoxybenzoate, 99%;SY034797;EC 223-840-1;SCHEMBL130152;MetocloprBmide EP Impurity B;methyl 4-(acetylamino)-5-chloro-2-(methyloxy)benzoate;METHYL-4-ACETYLAMINO-5-CHLORO-2-METHOXYBENZOATE;DB-049684;

标识符

MDL：

MFCD00048191

InChIKey：

OUEXNQRVYGYGIK-UHFFFAOYSA-N

Inchi：

1S/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)

SMILES：

ClC1=CC(C(=O)OC)=C(C=C1NC(C)=O)OC

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6)物化性质

实验特性

LogP : 2.16660
PSA : 64.63000
折射率 : 1.6000 (estimate)
沸点 : 440.2℃ at 760 mmHg
熔点 : 153-156 °C (lit.)
闪点 : 220.0±28.7 °C
颜色与性状 : 固体
密度 : 1.3 g/cm3

计算特性

精确分子量 : 257.04500
氢键供体数量 : 1
氢键受体数量 : 4
可旋转化学键数量 : 4
同位素质量 : 257.045
重原子数量 : 17
复杂度 : 297
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.6
互变异构体数量 : 7
表面电荷 : 0
拓扑分子极性表面积 : 64.599

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6)安全信息

符号： GHS07
WGK Germany： 3
安全术语： S36
安全说明： S24/25-S36
风险术语： R20/21/22
危险品标志： Xn
危险品运输编号： NONH for all modes of transport
危害声明：H302 + H312 + H332
警示性声明：P261-P280-P301+P312+P330
储存条件： Store at room temperature
危险类别码： 20/21/22
信号词： Warning
TSCA： Yes

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6)国际标准相关数据

EINECS：

223-840-1

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6)海关数据

海关编码：

2924299090

海关数据：

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

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%

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5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6)上下游

4-乙酰氨基-5-氯-2-羟基苯甲酸甲酯

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6)参考资料

Reaxys RN：

PubChem CID：

329750291

5-氯-4-乙酰氨基-2-甲氧基苯甲酸甲酯(4093-31-6) MSDS

基础信息

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