1-乙酰基-4-氯-1H-吲唑 | 145439-15-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 1-乙酰基-4-氯-1H-吲唑
• 英文名称: N-acetyl-4-chloro-1H-indazole
• 英文别名: 1-Acetyl-4-chlorindazol；1-acetyl-4-chloro-1H-indazole；1-Acetyl-4-chlor-1H-indazol；1-Acetyl-4-chloro-1H-indazole；1-(4-chloroindazol-1-yl)ethanone
• CAS: 145439-15-2
• 化学式: C₉H₇ClN₂O
• mdl: MFCD09878372
• 分子量: 194.62
• InChiKey: LCYJCQCITQRLLC-UHFFFAOYSA-N

物化性质

• 沸点：
  342.7±34.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 1-Acetyl-4-chloro-1H-indazole
Synonyms: 1-(4-Chloro-1H-indazol-1-yl)ethanone

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 1-Acetyl-4-chloro-1H-indazole
CAS number: 145439-15-2

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C9H7ClN2O
Molecular weight: 194.6

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-乙酰基-4-氯-1H-吲唑 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以5.3 g的产率得到4-氯-1H-吲唑
  参考文献：
  名称：

  An Improved Preparation of 4-Chloro-1H-indazole

  摘要：

  DOI：

  10.1080/00304948.2011.594005
• 作为产物：
  描述：

  3-氯-2-甲基乙酰苯胺 在 亚硝酸特丁酯 作用下， 以 氯仿 为溶剂， 反应 7.0h， 生成 1-乙酰基-4-氯-1H-吲唑
  参考文献：
  名称：

  An Improved Preparation of 4-Chloro-1H-indazole

  摘要：

  DOI：

  10.1080/00304948.2011.594005

文献信息

• METHOD FOR MANUFACTURING A BORONIC ACID ESTER COMPOUND
  申请人：Miki Takashi

  公开号：US20120123122A1

  公开（公告）日：2012-05-17

  The present invention relates to a method for manufacturing a boronic acid ester compound, characterized by reacting an aryl halide compound and a diboron ester compound in the presence of a nitrogen-containing organic base, a nickel catalyst, a phosphine compound and a solvent. According to the manufacturing method of the present invention, even if a nickel catalyst is used as the catalyst, a desired boronic acid ester compound can be obtained in a sufficiently high yield. Furthermore, even if aryl chloride or aryl bromide having relatively low price and low reactivity, was used as the aryl halide compound, a desired boronic acid ester compound can be obtained in a sufficiently high yield.

  本发明涉及一种制备硼酸酯化合物的方法，其特征在于在氮含有机碱、镍催化剂、膦化合物和溶剂的存在下，将芳基卤化物化合物和二硼酯化合物反应。根据本发明的制造方法，即使使用镍催化剂作为催化剂，也可以获得所需的硼酸酯化合物，产率足够高。此外，即使使用价格较低且反应性较低的芳基氯化物或芳基溴化物作为芳基卤化物化合物，也可以获得所需的硼酸酯化合物，产率足够高。
• Ruechardt, Christoph; Hassmann, Volker, Liebigs Annalen der Chemie, 1980, # 6, p. 908 - 927
  作者：Ruechardt, Christoph、Hassmann, Volker

  DOI：——

  日期：——
• v. Auwers; Demuth, Justus Liebigs Annalen der Chemie, 1927, vol. 451, p. 285,302
  作者：v. Auwers、Demuth

  DOI：——

  日期：——
• Majewska; Wrzeciono, Pharmazie, 1992, vol. 47, # 9, p. 688 - 691
  作者：Majewska、Wrzeciono

  DOI：——

  日期：——
• RUECHARDT C.; HASSMANN V., LIEBIGS ANN. CHEM., 1980, NO 6, 908-927
  作者：RUECHARDT C.、 HASSMANN V.

  DOI：——

  日期：——