4-氯-3-硝基苯甲酸乙酯 | 16588-16-2

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-氯-3-硝基苯甲酸乙酯
• 英文名称: ethyl 4-chloro-3-nitrobenzoate
• 英文别名: 4-Chlor-3-nitro-benzoesaeure-aethylester；4-chloro-3-nitrobenzoic acid ethyl ester
• CAS: 16588-16-2
• 化学式: C₉H₈ClNO₄
• mdl: MFCD00219621
• 分子量: 229.62
• InChiKey: BLNLZRQIUGDTAO-UHFFFAOYSA-N

物化性质

• 熔点：
  57-61 °C
• 沸点：
  326.2±22.0 °C(Predicted)
• 密度：
  1.369±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 安全说明：
  S26,S37/39
• 海关编码：
  2916399090
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  常温下应密闭避光保存，并保持干燥通风的环境。

SDS

Name:	Ethyl 4-chloro-3-nitrobenzoate Material Safety Data Sheet
Synonym:
CAS:	16588-16-2

Section 1 - Chemical Product MSDS Name:Ethyl 4-chloro-3-nitrobenzoate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16588-16-2	Ethyl 4-chloro-3-nitrobenzoate		unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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

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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.

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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.

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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. Avoid generating dusty conditions.

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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.

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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# 16588-16-2: 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.

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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: 53 - 55 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C9H8ClNO4
Molecular Weight: 229.62

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids, bases.
Hazardous Decomposition Products:
Hydrogen chloride, hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide, nitric acid.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 16588-16-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-chloro-3-nitrobenzoate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 16588-16-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16588-16-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16588-16-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-氯-3-硝基苯甲酸乙酯 在 四氢呋喃 、 钾硼氢 、 lithium chloride 作用下， 生成 4-氯-3-硝基苯甲醇
  参考文献：
  名称：

  Bacteriostats. II.¹ The Chemical and Bacteriostatic Properties of Isothiocyanates and their Derivatives

  摘要：

  DOI：

  10.1021/ja01525a057
• 作为产物：
  描述：

  4-氯-3-硝基苯甲酸 在 硫酸 作用下， 以 乙醇 为溶剂， 以97%的产率得到4-氯-3-硝基苯甲酸乙酯
  参考文献：
  名称：

  Fused-ring compounds and use thereof as drugs

  摘要：

  本发明提供了以下式子的融合环化合物I1，其中每个符号如规范所定义，其药用盐，以及包含该化合物的治疗丙型肝炎的治疗剂。本发明的化合物显示出基于HCV聚合酶抑制活性的抗丙型肝炎病毒（HCV）作用，并且可用作治疗或预防丙型肝炎的药物。

  公开号：

  US20030050320A1

文献信息

• A General Synthesis of <i>N</i>-Hydroxyindoles
  作者：Audrey Wong、Jeffrey T. Kuethe、Ian W. Davies

  DOI：10.1021/jo035351l

  日期：2003.12.1

  A general method for the formation of N-hydroxyindoles is demonstrated through a lead-promoted intramolecular reductive cyclization of o-nitrobenzyl ketones and aldehydes under transfer hydrogenation conditions. The N-hydroxyindoles are isolated in high purity and excellent yield (>90%) in an operationally simple procedure. This new method is exemplified by a two-step synthesis of the naturally occurring

  N-羟基吲哚形成的一般方法通过转移氢化条件下的邻硝基苄基酮和醛的铅促进的分子内还原环化来证明。N-羟基吲哚在操作简单的过程中以高纯度和优异的收率（> 90％）分离。这种新方法以天然存在的1-甲氧基吲哚-3-甲醛的两步合成为例，这在许多生物碱总合成中至关重要。
• Palladium-catalyzed C–O bond formation: direct synthesis of phenols and aryl/alkyl ethers from activated aryl halides
  作者：Guoshu Chen、Albert S.C. Chan、Fuk Yee Kwong

  DOI：10.1016/j.tetlet.2006.11.036

  日期：2007.1

  palladium-catalyzed carbon–oxygen bond formation is reported. The palladium-tri-tert-butylphosphine complex was found to be effective in converting haloarenes to corresponding substituted phenols. This methodology offers a direct transformation of aryl halides to phenols, as well as the straightforward application to generate a wide variety of diaryl or alkyl/aryl ethers.

  据报道，形成了一种简单有效的钯催化的碳氧键。钯-三-叔丁基膦配合物被发现是有效的卤代芳烃转化成相应的取代的酚。这种方法可以将芳基卤化物直接转化为苯酚，并且可以直接用于生成各种二芳基或烷基/芳基醚。
• Viral polymerase inhibitors
  申请人：Boehringer Ingelheim (Canada) Ltd.

  公开号：US20030236251A1

  公开（公告）日：2003-12-25

  An isomer, enantiomer, diastereoisomer, or tautomer of a compound, represented by formula I: 1 wherein R 1 is selected from: H, haloalkyl, (C 1-6 )alkyl, (C 2-6 )alkenyl, (C 3-7 )cycloalkyl, (C 2-6 )alkynyl, (C 5-7 )cycloalkenyl, 6 or 10-membered aryl, Het all optionally substituted; R 2 is selected from (C 1-6 )alkyl, (C 3-7 )cycloalkyl, (C 6-10 )bicycloalkyl, 6- or 10-membered aryl, or Het all optionally substituted; B is N or CR 5 , wherein R 5 is H, halogen, haloalkyl, (C 1-6 )alkyl, (C 3-7 )cycloalkyl or (C 1-6 )alkyl-(C 3-7 )cycloalkyl; X is N or CR 5 ; D is N or CR 5 ; each of Y 1 and Y 2 is independently O or S; Z is O, N, or NR z wherein R z is H, (C 1-6 )alkyl, (C 3-7 )cycloalkyl or (C 1-6 )alkyl-(C 3-7 )cycloalkyl; R 3 and R 4 are each independently H, (C 1-6 )alkyl, first (C 3-7 )cycloalkyl or 6- or 10-membered aryl, Het (C 1-6 )alkyl-6- or 10-membered aryl, (C 1-6 )alkyl-Het; or each R 3 and R 4 are independently covalently bonded together to form second (C 3-7 )cycloalkyl, or heterocycle, all optionally substituted; or when Z is N, either R 3 or R 4 are independently covalently bonded thereto to form a nitrogen-containing heterocycle; R 7 is H, (C 1-6 alkyl), (C 3-7 )cycloalkyl or (C 1-6 )alkyl-(C 3-7 )cycloalkyl; or R 7 is covalently bonded to either of R 3 or R 4 to form a heterocycle; A is (C 1-6 ) alkyl-CONHR 8 wherein R 8 is-6- or 10-membered aryl, or Het; or A is a 6- or 10-membered aryl, or Het said aryl or Het being optionally substituted; or a salt or a derivative thereof; such compounds being potent inhibitors of HCV NS5B polymerase.

  公式I所代表的化合物的异构体、对映体、非对映异构体或互变异构体，其中R1选自：H、卤代烷基、(C1-6)烷基、(C2-6)烯基、(C3-7)环烷基、(C2-6)炔基、(C5-7)环烯基、6或10元芳基、Het均可选择性地取代；R2选自(C1-6)烷基、(C3-7)环烷基、(C6-10)双环烷基、6-或10元芳基、或Het均可选择性地取代；B为N或CR5，其中R5为H、卤素、卤代烷基、(C1-6)烷基、(C3-7)环烷基或(C1-6)烷基-(C3-7)环烷基；X为N或CR5；D为N或CR5；Y1和Y2中的每一个独立地为O或S；Z为O、N或NRz，其中Rz为H、(C1-6)烷基、(C3-7)环烷基或(C1-6)烷基-(C3-7)环烷基；R3和R4各自独立地为H、(C1-6)烷基、第一(C3-7)环烷基或6-或10元芳基、Het(C1-6)烷基-6-或10元芳基、(C1-6)烷基-Het；或每个R3和R4独立地共价结合在一起形成第二(C3-7)环烷基，或杂环，均可选择性地取代；或当Z为N时，R3或R4中的任一者独立地与之共价结合形成含氮杂环；R7为H、(C1-6烷基)、(C3-7)环烷基或(C1-6)烷基-(C3-7)环烷基；或R7与R3或R4中的任一者共价结合形成杂环；A为(C1-6)烷基-CONHR8，其中R8为6-或10元芳基，或Het；或A为6-或10元芳基，或Het所述芳基或Het可选择性地取代；或其盐或衍生物；这类化合物是HCV NS5B聚合酶的有效抑制剂。
• Novel benzimidazole derivatives and pharmaceutical compositions comprising these compounds
  申请人：——

  公开号：US20030055055A1

  公开（公告）日：2003-03-20

  The present invention relates to novel benzimidazole derivatives, pharmaceutical composition containing these compounds, and methods of treatment therewith. The compounds of the invention are useful in the treatment of central nervous system diseases and disorders, which are responsive to modulation of the GABA receptor complex, and in particular for inducing and maintaining anesthesia, sedation and muscle relaxation, as well as for combating febrile convulsions in children. The compounds of the invention may also be used by veterinarians.

  本发明涉及新型苯并咪唑衍生物，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。本发明的化合物在治疗对GABA受体复合物调节敏感的中枢神经系统疾病和紊乱方面具有用途，特别是用于诱导和维持麻醉、镇静和肌肉松弛，以及用于对抗儿童的热性惊厥。本发明的化合物也可以被兽医使用。
• RECEPTOR FUNCTION REGULATING AGENT
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP1810677A1

  公开（公告）日：2007-07-25

  The present invention relates to a GPR40 receptor function regulator comprising a fused imidazole compound represented by the formula: wherein each symbol is as defined in the specification, or a salt thereof or a prodrug thereof. The GPR40 receptor function regulator is useful as an agent for the prophylaxis or treatment of obesity, hyperinsulinemia, type 2 diabetes and the like.

  本发明涉及一种GPR40受体功能调节剂，其包括由下式表示的融合咪唑化合物： 其中每个符号如规范中定义，或其盐或前药。该GPR40受体功能调节剂可用作预防或治疗肥胖、高胰岛素血症、2型糖尿病等的药剂。