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5-硝基吲哚-2-羧酸乙酯 | 16732-57-3

5-硝基吲哚-2-羧酸乙酯
ethyl 5-nitro-1H-indole-2-carboxylate
16732-57-3
C11H10N2O4
234.2081
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:5-硝基吲哚-2-羧酸乙酯结构式
5-硝基吲哚-2-羧酸乙酯MOL
280312
名称和标识符
MDL MFCD00216477
InChIKey DVFJMQCNICEPAI-UHFFFAOYSA-N
Inchi 1S/C11H10N2O4/c1-2-17-11(14)10-6-7-5-8(13(15)16)3-4-9(7)12-10/h3-6,12H,2H2,1H3
SMILES O(C([H])([H])C([H])([H])[H])C(C1=C([H])C2C([H])=C(C([H])=C([H])C=2N1[H])[N+](=O)[O-])=O
别名信息
- 中文别名 -
  • 5-硝基吲哚-2-羧酸乙酯
  • 乙基5-硝基吲哚2-羧酸酯
  • 5-硝基吲哚-2-甲酸乙酯
  • 5-硝基-1H-吲哚-2-甲酸乙酯
  • 5-硝基-1H-吲哚-2-羧酸乙酯
  • 5-硝基2-吲哚甲酸乙酯
  • 5-硝基吲哚-2-甲酸乙酯 地拉韦啶中间体
  • 5-硝基吲哚-2-甲酸乙酯 地拉韦啶中间体 1KG
- 英文别名 -
  • Ethyl-5-nitroindole-2-carboxylate
  • 5-NITROINDOLE-2-CARBOXYLIC ACID ETHYL ESTER
  • ETHYL 5-NITRO-1H-INDOLE-2-CARBOXYLATE
  • ETHYL 5-NITRO-2-CARBOXYLATE
  • OXALIC ACID MONO-(N-METHYL)-AMIDE
  • Ethyl 5-Nitro Indole-2-Carbonate
  • 5-Nitroindole-2-Carboxylic
  • Ethyl 5-Nitroindole-2-carboxylate
  • Ethyl 5-nitroindole-2-carboxylate
  • ethyl-5-nitro-1h-indole-carboxylate
  • 5-Nitroindole-2-carboxylate
  • 2-(Ethoxycarbonyl)-5-nitro-1H-indole
  • labotest-bb lt00441291
  • 1H-Indole-2-carboxylic acid, 5-nitro-, ethyl ester
  • 2-Ethoxycarbonyl-5-nitroindole
  • NSC131897
  • PubChem3016
  • Oprea1_174962
  • KSC183C6P
  • IND063
  • KS
  • ethyl 5-nitro-1H-indole-2-carboxylate
  • N-3303
  • A3709
  • AMY9797
  • CS-W006357
  • SY005499
  • ethyl 5-nitro-2-indolecarboxylate
  • ethyl-5-nitroindole-2-carboxylate
  • PS-4214
  • Ethyl 5-Nitroindole-2-Carbonate
  • DVFJMQCNICEPAI-UHFFFAOYSA-N
  • FT-0637413
  • BCP31397
  • ethyl 5-nitro-1H-indole 2-carboxylate
  • 5-nitro-indole-2-carboxylic acid ethyl ester
  • 5-nitroindole-2-carboxylic acid ethyl ester
  • ethyl 5-nitroindole-2-carboxylate
  • 16732-57-3
  • 5-Nitro-1H-indole-2-carboxylic acid ethyl ester
  • 5-Nitroindole-2-carboxylic acid ethyl ester
  • Ethyl 5-nitro-1H-indole-2-carboxylate
  • CCG-236934
  • AKOS005135664
  • MFCD00216477
  • ethyl5-nitro-1H-indole-2-carboxylate
  • NSC-131897
  • AC-7290
  • NS00015893
  • SCHEMBL656156
  • ETHYL-5-NITRO-1H-INDOLE-2-CARBOXYLATE
  • ethyl 5-nitroindole-2-carboxylate, AldrichCPR
  • E1176
  • STR05636
  • 5-nitro-2-indolecarboxylic acid ethyl ester
  • DTXSID80299657
  • ethyl 5-nitro-1h-indole-2-carboxylate
  • ethyl 5-nitro-2-carboxylate
  • oxalic acid mono-(n-methyl)-amide
  • ethyl 5-nitro indole-2-carbonate
  • 5-nitroindole-2-carboxylic
  • LABOTEST-BB LT00441291
  • ETHYL 5-NITROINDOLE-2-CARBOXYLATE
物化性质
实验特性
LogP 2.77600
PSA 87.91000
折射率 1.5300 (estimate)
水溶性 可忽略
沸点 429.5℃ at 760 mmHg
熔点 220-225 ºC
闪点 213.5℃
颜色与性状 无可用
溶解性 可忽略溶于水。
密度 1.3240 (rough estimate)
计算特性
精确分子量 234.06400
氢键供体数量 1
氢键受体数量 4
可旋转化学键数量 3
同位素质量 234.064
重原子数量 17
复杂度 315
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) 3
互变异构体数量 5
表面电荷 0
拓扑分子极性表面积 87.9
海关数据
海关编码 2933990090
海关数据

中国海关编码:

2933990090

概述:

2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

生产方法和用途
用途 是有机合成的重要中间体,主要用于医药中间体,有机合成,有机溶剂,也可应用于染料生产、农药生产及香料等方面。
相关文献
专业数据库参考
PubChemId 280312
5-硝基吲哚-2-羧酸乙酯 MSDS
基础信息
Name: Ethyl 5-Nitroindole-2-Carboxylate 95+% Material Safety Data Sheet
Synonym:
CAS: 16732-57-3
Section 1 - Chemical Product ? MSDS Name:Ethyl 5-Nitroindole-2-Carboxylate 95+% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
16732-57-3 Ethyl 5-Nitroindole-2-Carboxylate 95+ unlisted
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 gastrointestinal irritation with nausea, vomiting and diarrhea. 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 immediately.
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. Remove contaminated clothing and shoes.
Ingestion:
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. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. 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# 16732-57-3: 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: Powder
Color: yellow-tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 223.00 - 225.00 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: negligible
Specific Gravity/Density:
Molecular Formula: C11H10N2O4
Molecular Weight: 234.21

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 16732-57-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 5-Nitroindole-2-Carboxylate - 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# 16732-57-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16732-57-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16732-57-3 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A
化合物详情(旧版)

SMILES

CCOC(=O)C1=CC2=C(C=CC([N+](=O)[O-])=C2)N1

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