5-氯-1,3-二甲基-1H-吡唑 | 54454-10-3

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 5-氯-1,3-二甲基-1H-吡唑
• 中文别名: 5-氯-1,3-二甲基吡唑
• 英文名称: 5-chloro-1,3-dimethyl-pyrazole
• 英文别名: 5-chloro-1,3-dimethyl-1H-pyrazole；1,3-Dimethyl-5-chlor-pyrazol；5-chloro-1,3-dimethylpyrazole
• CAS: 54454-10-3
• 化学式: C₅H₇ClN₂
• mdl: MFCD00051650
• 分子量: 130.577
• InChiKey: DDUSLFAWARYAPR-UHFFFAOYSA-N

物化性质

• 沸点：
  60-62 °C (15 mmHg)
• 密度：
  1,137 g/cm3
• 闪点：
  153-155°C
• 溶解度：
  溶于氯仿
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，未有已知危险反应。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933199090
• 储存条件：
  请将贮藏器密封，并将其存放在阴凉、干燥处。确保工作环境有良好的通风或排气装置。

SDS

Name:	5-Chloro-1 3-Dimethylpyrazole 98+% Material Safety Data Sheet
Synonym:	None known
CAS:	54454-10-3

Section 1 - Chemical Product MSDS Name:5-Chloro-1 3-Dimethylpyrazole 98+% Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
54454-10-3	5-Chloro-1,3-Dimethylpyrazole	98+	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.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 54454-10-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear slightly yellow
Odor: chlorine-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 156 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C5H7ClN2
Molecular Weight: 130.58

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 54454-10-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Chloro-1,3-Dimethylpyrazole - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 54454-10-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54454-10-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54454-10-3 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：

  5-氯-1,3-二甲基-1H-吡唑 在 palladium-carbon 硫酸 、 硝酸 、 肼 、 三氯氧磷 作用下， 以 N-甲基乙酰胺 、 丙醇 、 乙醇 、 溶剂黄146 为溶剂， 生成 1,3-dimethyl-5-thioxo-4,5-dihydro-1H-dipyrazolo[1,5-a;4',3'-e]pyrazine-6-carboxylic acid ethyl ester
  参考文献：
  名称：

  5-Substituted derivatives of

  摘要：

  新的5-取代二嘧啶并[1,5-a:4',3'-e]吡嗪-6-羧酸衍生物，酯及其盐的化学式为 R.sup.1为氢、较低的烷基或苯基-较低的烷基；R.sup.2和R.sup.3分别为氢或较低的烷基；X为氧或硫；R.sup.4为氢、较低的烷基、苯基-较低的烷基或氨基-较低的烷基。这些新化合物可用作抗炎药和免疫抑制剂。

  公开号：

  US04077956A1
• 作为产物：
  描述：

  5-氯-3-甲基吡唑 在 溴甲烷 作用下， 生成 5-氯-1,3-二甲基-1H-吡唑
  参考文献：
  名称：

  v. Auwers; Breyhan, Journal fur praktische Chemie (Leipzig 1954), 1935, vol. <2> 143, p. 259,273

  摘要：

  DOI：

文献信息

• Synthesis of poly-functionalized pyrazoles under Vilsmeier-Haack reaction conditions
  作者：Aleksandr V. Popov、Valentina A. Kobelevskaya、Ludmila I. Larina、Igor B. Rozentsveig

  DOI：10.24820/ark.5550190.p010.934

  日期：——

  Synthesis of 1,3-disubstituted 5-chloro-1H-pyrazole-4-carbaldehydes was achieved by formylation of the corresponding 5-chloro-1H-pyrazoles under Vilsmeier-Haack conditions.

  1,3-二取代的 5-氯-1H-吡唑-4-甲醛的合成是通过在 Vilsmeier-Haack 条件下相应的 5-氯-1H-吡唑的甲酰化来实现的。
• [EN] PYRAZOLE COMPOUNDS USEFUL IN THE TREATMENT OF INFLAMMATION<br/>[FR] COMPOSÉS DE PYRAZOLE UTILES DANS LE TRAITEMENT D'UNE INFLAMMATION
  申请人：BIOLIPOX AB

  公开号：WO2006032851A1

  公开（公告）日：2006-03-30

  There is provided compounds of formula (I), wherein R1, R2, Ra and Rb have meanings given in the description, and pharmaceutically-acceptable salts thereof, which compounds are useful in the treatment of diseases in which inhibition of the activity of a lipoxygenase (e.g. 15-lipoxygenase) is desired and/or required, and particularly in the treatment of inflammation.

  提供具有公式(I)的化合物，其中R1，R2，Ra和Rb的含义如描述中所述，以及药用可接受的盐，这些化合物在需要和/或要求抑制脂氧合酶（例如15-脂氧合酶）活性的疾病治疗中有用，特别是在治疗炎症方面。
• [EN] TRPML MODULATORS<br/>[FR] MODULATEURS DE TRPML
  申请人：CASMA THERAPEUTICS INC

  公开号：WO2021127337A1

  公开（公告）日：2021-06-24

  The present invention provides compounds, pharmaceutically acceptable compositions thereof, and methods of using the same.

  本发明提供了化合物、药学上可接受的组合物以及使用这些化合物的方法。
• [EN] (5,6-DIHYDRO)PYRIMIDO[4,5-E]INDOLIZINES<br/>[FR] (5,6-DIHYDRO)PYRIMIDO[4,5-E]INDOZILINES
  申请人：NETHERLANDS TRANSLATIONAL RES CT B V

  公开号：WO2015155042A1

  公开（公告）日：2015-10-15

  The invention relates to a compound of Formula (I) wherein, R1 and R2 independently are selected from the group consisting of optionally substituted (6-10C)aryl and (1-5C)heteroaryl groups. The compounds can be used in pharmaceutical compositions, in particular in the treatment of cancer.

  本发明涉及一种公式(I)的化合物，其中R1和R2独立地选自包括可选择性取代的（6-10C）芳基和（1-5C）杂芳基基团在内的组。这些化合物可用于药物组合物中，特别是在癌症治疗中。
• Ferric ion concentration-controlled aerobic photo-oxidation of benzylic C–H bond with high selectivity and conversion
  作者：Jiefan Gu、Yuting Wan、Hongfei Ma、Hongjun Zhu、Hongzhong Bu、Ying'ao Zhou、Weijian Zhang、Zheng-Guang Wu、Yufeng Li

  DOI：10.1016/j.tet.2021.132298

  日期：2021.7

  A Fe(III)-promoted highly selective photo-oxidation of benzylic C–H bond delivering relative carbonyl products is reported. By altering the concentration of ferric salt, methylarenes can be selectively oxidized under UV irradiation to furnish aromatic aldehydes or acids, respectively. By this protocol, the oxidation of ethylarenes provides the corresponding acetophenones. The reaction is inferred to

  报道了 Fe(III) 促进的苄基 C-H 键的高度选择性光氧化，提供相关的羰基产物。通过改变铁盐的浓度，甲基芳烃可以在紫外线照射下被选择性氧化，分别提供芳香醛或酸。通过该协议，乙基芳烃的氧化提供了相应的苯乙酮。推断该反应涉及不同浓度催化剂的不同途径，用于醛和酸之间的替代选择性。可重复使用的催化剂、高转化率和选择性使这种氧化成为合成芳香羰基化合物的绿色经济方案。

表征谱图