3-氯-4-硝基苯甲酸 | 39608-47-4

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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: 3-氯-4-硝基苯甲酸
• 中文别名: 间氯对硝基苯甲酸
• 英文名称: 3-Chlor-4-nitro-benzoesaeure
• 英文别名: 3-chloro-4-nitro-benzoic acid；3-Chloro-4-nitrobenzoic acid
• CAS: 39608-47-4
• 化学式: C₇H₄ClNO₄
• mdl: MFCD01632172
• 分子量: 201.566
• InChiKey: TZPGGFYKIOBMCN-UHFFFAOYSA-N

物化性质

• 熔点：
  178-180°C
• 沸点：
  382.7±27.0 °C(Predicted)
• 密度：
  1.602±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloro-4-nitrobenzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Chloro-4-nitrobenzoic acid
CAS number: 39608-47-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H4ClNO4
Molecular weight: 201.6

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氯-4-硝基苯甲酸 在 三氯化铝 、 氯化亚砜 作用下， 以 苯 为溶剂， 反应 3.0h， 生成 3-chloro-4-nitrobenzophenone
  参考文献：
  名称：

  Synthesis and antiparasitic activity of albendazole and mebendazole analogues

  摘要：

  Albendazole (Abz) and Mebendazole (Mbz) analogues have been synthesized and in vitro tested against the protozoa Giardia lamblia, Trichomonas vaginalis and the helminths Trichinella spiralis and Caenorhabditis elegans. Results indicate that compounds 4a, 4b (Abz analogues), 12b and 20 (Mbz analogues) are as active as antiprotozoal agents as Metronidazole against G. lamblia. Compound 9 was 58 times more active than Abz against T. vaginalis. Compounds 8 and 4a also shown high activity against this protozoan. Compounds 4b and 5a were as active as Abz. None of the Mbz analogues showed activity against T. vaginalis. The anthelmintic activity presented by these compounds was poor. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/s0968-0896(03)00497-8
• 作为产物：
  描述：

  3-氯-4-硝基甲苯 在 potassium permanganate 、 magnesium sulfate 作用下， 生成 3-氯-4-硝基苯甲酸
  参考文献：
  名称：

  Surles酸nitro-4-和dinitro-4,5-fluoro-2-benzoques

  摘要：

  酰化硝基4--4-氟-2-苯并二氮杂苯的导管酰化二硝基-4,​​5-氟-2-苯并二氮杂; 荧光粉的大迁移量，可对二硝基4,5-芳基水杨酸，二硝基4,5-蒽基及二硝基4,5-苯胺基-2-苯并二酸进行酸转化。

  DOI：

  10.1002/hlca.19510340515
• 作为试剂：
  描述：

  乙酸烯丙酯 、 3-[(4-甲氧基苄基)氧基]-1-丙醇 在 3-氯-4-硝基苯甲酸 、 (S)-(BINAP-π-allyliridium-C,O-benzoate) 、 caesium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 40.0h， 以95%的产率得到(S)-1-((4-methoxybenzyl)oxy)hex-5-en-3-ol
  参考文献：
  名称：

  钯催化形成的四氢吡喃取代物的形成：天然产物的机理研究和结构修订

  摘要：

  这项工作是献给Albert J. Kascheres教授的指导和对我们当中一个人的积极榜样（RAP）。 抽象的 提出了对钯催化通过使用Pd（0）和Pd（II）催化相应的烯丙基乙酸酯环化形成2,4,6-三取代四氢吡喃的立体化学结果的全面研究。我们已经发现，这种环化的立体化学结果不仅取决于无环前体的立体化学，而且还取决于钯催化剂的性质。这些结果被用于隐孢子酮H推定结构的全合成。实验和计算的DP4 + NMR结果被用于评估拟隐孢子酮K和L的结构。 提出了对钯催化通过使用Pd（0）和Pd（II）催化相应的烯丙基乙酸酯环化形成2,4,6-三取代四氢吡喃的立体化学结果的全面研究。我们已经发现，这种环化的立体化学结果不仅取决于无环前体的立体化学，而且还取决于钯催化剂的性质。这些结果被用于隐孢子酮H推定结构的全合成。实验和计算的DP4 + NMR结果被用于评估拟隐孢子酮K和L的结构。

  DOI：

  10.1055/s-0037-1611708

文献信息

• PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS
  申请人：Arora Nidhi

  公开号：US20120015962A1

  公开（公告）日：2012-01-19

  Compounds of the formula I or II: wherein X, m, Ar, R 1 and R 2 are as defined herein. The subject compounds are useful for treatment of IRAK-mediated conditions.

  式I或II的化合物： 其中X，m，Ar，R1和R2如本文所定义。所述化合物对于治疗IRAK介导的疾病是有用的。
• Novel approach to synthesis of substituted 3-aminoquinolines from nitroarenes and protected ethyl aminocrotonate
  作者：Robert Bujok、Andrzej Kwast、Piotr Cmoch、Zbigniew Wróbel

  DOI：10.1016/j.tet.2009.11.060

  日期：2010.1

  The addition of mono- and dianions of ethyl N-pivaloyl-3-aminocrotonate to substituted nitroarenes, followed by action of silylating or acylating agent, leads to 3-aminoquinoline carboxylic acid derivatives. Hydrolysis and decarboxylation of the latter, carried out efficiently under relatively mild conditions, afford 3-aminoquinolines diversely substituted in the benzo-fused ring.

  将N-新戊酰基-3-氨基巴豆酸乙酯的单和二价阴离子加到取代的硝基芳烃上，然后甲硅烷基化或酰化剂作用，产生3-氨基喹啉羧酸衍生物。在相对温和的条件下有效地进行后者的水解和脱羧，得到在苯并稠合的环中被不同取代的3-氨基喹啉。
• 7-Chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1 H -1-benzazepine (OPC-41061): A potent, orally active nonpeptide arginine vasopressin V 2 receptor antagonist
  作者：Kazumi Kondo、Hidenori Ogawa、Hiroshi Yamashita、Hisashi Miyamoto、Michinori Tanaka、Kenji Nakaya、Kazuyoshi Kitano、Yoshitaka Yamamura、Shigeki Nakamura、Toshiyuki Onogawa、Toyoki Mori、Michiaki Tominaga

  DOI：10.1016/s0968-0896(99)00101-7

  日期：1999.8

  benzazepine derivatives as orally active nonpeptide arginine vasopressin (AVP) V2 receptor antagonists. After the lead structure OPC-31260 was structurally evaluated and optimized, the introduction of the 7-Cl moiety on the benzazepine and 2-CH3 on the aminobenzoyl moiety enhanced its oral activity. The new AVP-V2 selective antagonist OPC-41061 was determined to be a potent and orally active agent.

  我们先前报道了一系列苯并ze庚因衍生物作为口服活性非肽精氨酸加压素（AVP）V2受体拮抗剂。在对铅结构OPC-31260进行结构评估和优化后，苯并ze庚因上的7-Cl部分和氨基苯甲酰基部分上的2-CH3引入增强了其口服活性。新的AVP-V2选择性拮抗剂OPC-41061被确定为有效的口服活性剂。
• [EN] QUINOXALINE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS À BASE DE QUINOXALINE ET LEURS UTILISATIONS
  申请人：MILLENNIUM PHARM INC

  公开号：WO2015161142A1

  公开（公告）日：2015-10-22

  This invention provides compounds of formula I and subsets thereof: wherein T, J, R, R4, Rq, o, RA, and RB and subsets thereof are as described in the specification. The compounds are inhibitors of NAMPT and are thus useful for treating cancer, inflammatory conditions, or T-cell mediated autoimmune disease.

  这项发明提供了公式I及其子集的化合物：其中T、J、R、R4、Rq、o、RA和RB以及其子集如规范中所述。这些化合物是NAMPT的抑制剂，因此可用于治疗癌症、炎症性疾病或T细胞介导的自身免疫疾病。
• NOVEL COMPOUNDS
  申请人：HALSALL Christopher Thomas

  公开号：US20080009482A1

  公开（公告）日：2008-01-10

  There is provided a compound of formula (I): processes for the manufacture thereof, pharmaceutical compositions thereof and uses in therapy.

  提供了一个化合物的化学式(I)： 其制备方法，药物组合物以及在治疗中的用途。

表征谱图