2,2-二氟-1,3-苯并二恶茂-5-甲酰氯 | 127163-51-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 中文名称: 2,2-二氟-1,3-苯并二恶茂-5-甲酰氯
• 中文别名: 2,2-二氟-1,3-苯并二噁茂-5-甲酰氯；2,2-二氯环丙基苯基砜
• 英文名称: 2,2-difluorobenzo[d][1,3]dioxole-5-carbonyl chloride
• 英文别名: 2-difluoro-1,3-benzodioxol-5-formyl chloride；2,2-diflouro-benzo[1,3]dioxole 5-carbonyl chloride；2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride；2,2-difluorobenzo[1,3]dioxole-5-carbonyl chloride
• CAS: 127163-51-3
• 化学式: C₈H₃ClF₂O₃
• mdl: MFCD01631475
• 分子量: 220.56
• InChiKey: TWAYOQDEKAESKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  CORROSIVE
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2932999099
• 危险品运输编号：
  UN 3265

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride
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: 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride
CAS number: 127163-51-3

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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, refrigerated.
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: C8H3ClF2O3
Molecular weight: 220.6

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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, hydrogen chloride, hydrogen fluoride.

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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：

  2,2-二氟-1,3-苯并二恶茂-5-甲酰氯 在 氯化亚砜 、 水 、 sodium hydroxide 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 9.0h， 生成 C₁₆H₉ClF₃NO₄
  参考文献：
  名称：

  PIPERONYLIC ACID DERIVATIVE AND PREPARATION AND APPLICATION THEREOF

  摘要：

  本发明属于杀虫剂、杀螨剂和杀菌剂领域，特别涉及一种芳香酸衍生物及其制备和应用。其结构如一般式I所示，公式中每个取代基的定义在说明中描述。一般式I化合物表现出优异的杀虫、杀螨和杀菌活性，可用于控制各种有害昆虫、螨或真菌。

  公开号：

  US20200181107A1
• 作为产物：
  描述：

  2,2-二氟-1,3-苯并二噁茂-5-羧酸 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 2,2-二氟-1,3-苯并二恶茂-5-甲酰氯
  参考文献：
  名称：

  通过CH胺化反应修饰生物活性化合物的直接方法。

  摘要：

  开发实现生物活性有机分子直接合成的新方法一直是有机合成中的重要课题。我们由此证明，N-甲氧基酰胺是铱催化的分子间CH胺化反应中的优良氨基源。通过此新协议，可以很好地实现两个具有生物活性的有机分子的连接。报告了20多个修饰过的生物活性化合物的实例，这些化合物可以促进新生物活性分子的发现。

  DOI：

  10.1021/acs.orglett.9b03717

文献信息

• A Direct Approach to Decoration of Bioactive Compounds via C–H Amination Reaction
  作者：Guodong Ju、Chunchen Yuan、Dongjie Wang、Jingyu Zhang、Yingsheng Zhao

  DOI：10.1021/acs.orglett.9b03717

  日期：2019.12.20

  The development of new methods to achieve the direct synthesis of bioactive organic molecules is always an important topic in organic synthesis. We hereby demonstrate that N-methoxyamide is an excellent amino source in the iridium-catalyzed intermolecular C-H amination reaction. The linkage of two bioactive organic molecules can be well achieved with this new protocol. More than 20 examples of decorated

  开发实现生物活性有机分子直接合成的新方法一直是有机合成中的重要课题。我们由此证明，N-甲氧基酰胺是铱催化的分子间CH胺化反应中的优良氨基源。通过此新协议，可以很好地实现两个具有生物活性的有机分子的连接。报告了20多个修饰过的生物活性化合物的实例，这些化合物可以促进新生物活性分子的发现。
• [EN] HETEROCYCLIC COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSES HETEROCYCLIQUES ET METHODES D'UTILISATION
  申请人：TARGEGEN INC

  公开号：WO2006024034A1

  公开（公告）日：2006-03-02

  Heterocyclic compounds derived from benzotriazine, triazines, triazoles and oxadiazoles are disclosed. The methods of synthesis and of use of such heterocyclic compounds are also provided.

  源自苯并三唑啉、三唑、三唑醇和噁二唑的杂环化合物已被披露。还提供了这些杂环化合物的合成和使用方法。
• Ramoplanin derivatives possessing antibacterial activity
  申请人：Raju G. Bore

  公开号：US20060211603A1

  公开（公告）日：2006-09-21

  Novel ramoplanin derivatives are disclosed. These ramoplanin derivatives exhibit antibacterial activity. As the compounds of the subject invention exhibit potent activities against gram positive bacteria, they are useful antimicrobial agents. Methods of synthesis and of use of the compounds are also disclosed.

  新型拉莫普兰衍生物已被披露。这些拉莫普兰衍生物表现出抗菌活性。由于本发明的化合物对革兰氏阳性细菌表现出强效活性，它们是有用的抗微生物药剂。该化合物的合成方法和使用方法也已被披露。
• Development of ML390: A Human DHODH Inhibitor That Induces Differentiation in Acute Myeloid Leukemia
  作者：Timothy A. Lewis、David B. Sykes、Jason M. Law、Benito Muñoz、Joane K. Rustiguel、Maria Cristina Nonato、David T. Scadden、Stuart L. Schreiber

  DOI：10.1021/acsmedchemlett.6b00316

  日期：2016.12.8

  diagnosed with acute myeloid leukemia (AML), whereas only a small subset of AML patients respond to current differentiation therapies. A cell line overexpressing HoxA9 was derived from the bone marrow of a lysozyme-GFP mouse. In this fashion, GFP served as an endogenous reporter of differentiation, permitting a high-throughput phenotypic screen against the MLPCN library. Two chemical scaffolds were optimized

  同源异型框转录因子A9（HoxA9）在70％的诊断为急性髓细胞性白血病（AML）的患者中过表达，而只有一小部分AML患者对当前的分化疗法有反应。过表达HoxA9的细胞系来自溶菌酶-GFP小鼠的骨髓。以这种方式，GFP充当了分化的内生报告基因，可以针对MLPCN文库进行高通量的表型筛选。优化了两个化学支架的活性以产生化合物ML390，并且遗传抗性和测序工作确定了二氢乳清酸脱氢酶（DHODH）为目标酶。DHODH抑制剂布雷喹纳也对这些白血病细胞起作用。与DHODH结合的ML390的X射线晶体结构阐明了ML390的结合相互作用。
• Pharmaceutical compositions as inhibitors of dipeptidyl peptidase-IV (DPP-IV)
  申请人：Akritopoulou-Zanze Irini

  公开号：US20050215603A1

  公开（公告）日：2005-09-29

  The present invention relates to compounds of formula (I), which inhibit dipeptidyl peptidase IV (DPP-IV) and are useful for the prevention or treatment of diabetes, especially type II diabetes, as well as hyperglycemia, syndrome X, hyperinsulinemia, obesity, atherosclerosis, and various immunomodulatory diseases.

  本发明涉及一种化合物，其化学式为(I)，能够抑制二肽基肽酶IV（DPP-IV），并且可用于预防或治疗糖尿病，特别是2型糖尿病，以及高血糖、X综合征、高胰岛素血症、肥胖、动脉粥样硬化和各种免疫调节性疾病。