4,5-二氯-2-硝基苯甲酸 | 2011-09-8

• 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: 4,5-二氯-2-硝基苯甲酸
• 英文名称: 4,5-dichloro-2-nitrobenzoic acid
• 英文别名: 4,5-dichloro-2-nitro-benzoic acid；4,5-Dichlor-2-nitro-benzoesaeure
• CAS: 2011-09-8
• 化学式: C₇H₃Cl₂NO₄
• 分子量: 236.011
• InChiKey: SUHYJVCHLDIPIY-UHFFFAOYSA-N

物化性质

• 熔点：
  165 °C
• 沸点：
  379.7±42.0 °C(Predicted)
• 密度：
  1.713±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 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

• 海关编码：
  2916399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4,5-Dichloro-2-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: 4,5-Dichloro-2-nitrobenzoic acid
CAS number: 2011-09-8

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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: C7H3Cl2NO4
Molecular weight: 236.0

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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：

  4,5-二氯-2-硝基苯甲酸 在 氯化亚砜 作用下， 反应 2.0h， 生成 4,5-dichloro-2-nitrobenzoic acid chloride
  参考文献：
  名称：

  鉴定和优化作为新型选择性胆囊收缩素2受体拮抗剂的邻氨基苯甲酰胺。

  摘要：

  一种高通量筛选方法，用于鉴定选择性胆囊收缩素2受体（CCK-2R）配体，从而发现了一系列新型的拮抗剂，以1- [2-[（2,1,3-benzothiadiazol-4- （磺酰基）氨基] -5-氯苯甲酰基]-哌啶（1； CCK-2R，pK（I）＝ 6.4）。对邻氨基苯甲酸环以及酰胺和磺酰胺基团周围的结构活性关系的初步探索导致受体亲和力提高了近50倍，并且相对于相关的胆囊收缩素1受体显示出超过1000倍的选择性。药代动力学评估导致鉴定了4- [4-碘-2-[（5-喹喔啉基磺酰基）氨基]苯甲酰基]-吗啉，26d，

  DOI：

  10.1021/jm060590x
• 作为产物：
  描述：

  4,5-二氯-2-硝基甲苯 在 chromium(VI) oxide 、 硫酸 作用下， 生成 4,5-二氯-2-硝基苯甲酸
  参考文献：
  名称：

  大约两种新的二氯邻硝基苯甲酸

  摘要：

  DOI：

  10.1002/hlca.19360190169

文献信息

• Benzo[1,2,5]thiadiazole compounds
  申请人：——

  公开号：US20040224983A1

  公开（公告）日：2004-11-11

  Certain amidophenyl-sulfanylamino-benzo[1,2,5]thiadiazole compounds are CCK2 modulators useful in the treatment of CCK2 mediated diseases.

  某些氨基苯基硫基氨基苯并［1,2,5］噻二唑化合物是CCK2调节剂，可用于治疗CCK2介导的疾病。
• Quinazolin-4(3H)-one derivatives as anticoccidial agents
  申请人：Pfizer Inc.

  公开号：US04762838A1

  公开（公告）日：1988-08-09

  Variously substituted trans-3-[3-(3-hydroxypiperid-2-yl)-2-oxopropyl]quinazolin-4-(3H)-ones, a method of controlling or preventing coccidiosis in poultry therewith, intermediates therefor, and a process for the preparation of certain intermediates therefor.

  各种取代的trans-3-[3-(3-羟基哌啶-2-基)-2-氧代丙基]喹唑啉-4-(3H)-酮，用于控制或预防家禽球虫病的方法，其中间体以及某些中间体的制备方法。
• SUBSTITUTED RING FUSED AZINES AND THEIR USE IN CANCER THERAPY
  申请人：Denny William Alexander

  公开号：US20090318479A1

  公开（公告）日：2009-12-24

  The present invention relates to substituted ring fused azines and methods of using said compounds in treating cancers. More specifically, the present invention relates to the preparation of 4-alkyl-2-(heterocyclic)-azines and their use as cancer agents or drugs for cancer therapy. The compounds of the invention display favourable in vivo and in vitro activity against selected cancers.

  本发明涉及取代环融合吡嗪类化合物及其在治疗癌症中的使用方法。更具体地说，本发明涉及制备4-烷基-2-(杂环)-吡嗪类化合物及其作为癌症治疗药物或药剂的使用。本发明的化合物在体内和体外对选定的癌症表现出良好的活性。
• BENZO[1,2,5]THIADIAZOLE COMPOUNDS
  申请人：Allison Brett

  公开号：US20070276016A1

  公开（公告）日：2007-11-29

  Certain amidophenyl-sulfanylamino-benzo[1,2,5]thiadiazole compounds are CCK2 modulators useful in the treatment of CCK2 mediated diseases.

  某些 amidophenyl-sulfanylamino-benzo[1,2,5]thiadiazole 化合物是CCK2调节剂，可用于治疗CCK2介导的疾病。
• Process for the preparation of fluorinated benzoic acids
  申请人：ABBOTT LABORATORIES

  公开号：EP0781757A1

  公开（公告）日：1997-07-02

  A process for the preparation of 2-chloro-4,5-difluorobenzoic acid and 2,4,5-trifluorobenzoic acid as well as acid fluorides thereof, comprising reacting a benzoyl chloride having the formula (V), wherein X' is chloro or fluoro, one of Y and Z is chloro and the other of Y and Z is nitro, with an appropriate fluoride, subject to the proviso that the benzoyl chloride, wherein Z is chloro, is used for the preparation of 2-chloro-4,5-difluorobenzoic acid and the acid fluoride thereof.

  一种制备 2-氯-4,5-二氟苯甲酸和 2,4,5-三氟苯甲酸及其酸性氟化物的工艺，包括使具有式 (V)的苯甲酰氯（其中 X'为氯或氟、Y和Z中的一个为氯，Y和Z中的另一个为硝基，与适当的氟化物反应，但条件是，其中Z为氯的苯甲酰氯用于制备2-氯-4,5-二氟苯甲酸及其酸性氟化物。