1-甲基-3-三氟甲基-吡唑-4-羰酰氯 | 126674-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-甲基-3-三氟甲基-吡唑-4-羰酰氯
• 中文别名: 1-甲基-3-三氟甲基-1H-吡唑-4-羰酰氯
• 英文名称: 1-methyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl chloride
• 英文别名: 1-methyl-3-trifluoromethyl-1H-pyrazole-4-formyl chloride；1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid chloride；1-methyl-3-trifluoromethyl-4-pyrazoloyl chloride；3-(trifluoromethyl)-1-methyl-1H-pyrazole-4-carbonyl chloride；1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride；1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
• CAS: 126674-98-4
• 化学式: C₆H₄ClF₃N₂O
• mdl: MFCD04115394
• 分子量: 212.559
• InChiKey: KFKVECZQALNWSR-UHFFFAOYSA-N

物化性质

• 沸点：
  122 °C
• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2933199090

SDS

Name:	1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride Material Safety Data Sheet
Synonym:
CAS:	126674-98-4

Section 1 - Chemical Product MSDS Name:1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
126674-98-4	1-Methyl-3-(trifluoromethyl)-1H-pyrazo	97+%	unlisted

Hazard Symbols: C
Risk Phrases: 14 29 35

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Reacts violently with water. Contact with water liberates toxic gas.
Causes severe burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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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 immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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. Water runoff can cause environmental damage. Dike and collect water used to fight fire.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 126674-98-4: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 108 - 110 deg C @8mm Hg
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: C6H4ClF3N2O
Molecular Weight: 212.56

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Moisture sensitive.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, water, amines, alcohols.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 126674-98-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride - 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
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3265
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3265
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water.
R 29 Contact with water liberates toxic gas.
R 35 Causes severe burns.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 30 Never add water to this product.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 126674-98-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 126674-98-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 126674-98-4 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：

  1-甲基-3-三氟甲基-吡唑-4-羰酰氯 在 ammonium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 反应 10.0h， 生成 1-(2-fluorophenyl)-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl]urea
  参考文献：
  名称：

  新型三氟甲基吡唑酰基脲衍生物：合成、晶体结构、杀菌活性和对接研究

  摘要：

  摘要 设计合成了13种新型三氟甲基吡唑酰基脲衍生物。分别测试了这些化合物对尖孢镰刀菌、马氏棒状孢霉、灰葡萄孢菌和丁香假单胞菌的体内杀菌活性，特别是化合物在 100 mg/L 时表现出显着的防治效果。更重要的是，一些化合物在 10 毫克/升时表现出良好的控制效果。此外，建立对接以研究标题化合物的构效关系。三氟甲基吡唑酰基脲衍生物对尖孢镰刀菌、马氏棒孢菌和灰葡萄孢菌具有良好的防治效果，有可能成为开发具有进一步结构修饰的杀菌剂的新型先导化合物。

  DOI：

  10.1016/j.molstruc.2018.06.050
• 作为产物：
  描述：

  乙氧基-2-亚甲基三氟乙酰乙酸乙酯 在 氯化亚砜 、 乙酸酐 、 sodium hydroxide 作用下， 以 乙醇 、 水 、 乙酸乙酯 为溶剂， 反应 8.0h， 生成 1-甲基-3-三氟甲基-吡唑-4-羰酰氯
  参考文献：
  名称：

  含有联苯支架的新型吡唑酰基（硫代）脲衍生物作为潜在的琥珀酸脱氢酶抑制剂：设计、合成、杀菌活性和比吸收率

  摘要：

  作为发现新型琥珀酸脱氢酶抑制剂杀菌剂计划的一部分，设计并合成了一系列含有二苯基基序的新型吡唑酰基（硫代）脲化合物。它们的结构通过1 H NMR、HRMS 和单 X 射线晶体衍射分析得到证实。大多数这些化合物在 50 μg mL –1浓度下对 10 种真菌植物病原体具有优异的活性，特别是对立枯丝核菌、立斑病、核盘菌、灰葡萄孢和花生尾孢。有趣的是，化合物 3-(二氟甲基)-1-甲基-N -((3',4',5'-三氟-[1,1'-联苯]-2-基)氨基甲酰基)-1 H- pyrzo-4 -甲酰胺 ( 9b , EC 50 = 0.97 ± 0.18 µg mL –1 ), 1,3-二甲基- N -((3′,4′,5′-三氟-[1,1′-联苯]-2-基)氨基甲酰基)-1 H -吡唑-4-甲酰胺 ( 9a , EC 50 = 2.63 ± 0.41 µg mL –1 ), 和N -((4′-氯-[1,1′-联苯]-2-基)氨基甲酰基)-1

  DOI：

  10.1021/acs.jafc.3c07735

文献信息

• <i>N</i>-Ammonium Ylide Mediators for Electrochemical C–H Oxidation
  作者：Masato Saito、Yu Kawamata、Michael Meanwell、Rafael Navratil、Debora Chiodi、Ethan Carlson、Pengfei Hu、Longrui Chen、Sagar Udyavara、Cian Kingston、Mayank Tanwar、Sameer Tyagi、Bruce P. McKillican、Moses G. Gichinga、Michael A. Schmidt、Martin D. Eastgate、Massimiliano Lamberto、Chi He、Tianhua Tang、Christian A. Malapit、Matthew S. Sigman、Shelley D. Minteer、Matthew Neurock、Phil S. Baran

  DOI：10.1021/jacs.1c03780

  日期：2021.5.26

  taking a first-principles approach guided by computation, these new mediators were identified and rapidly expanded into a library using ubiquitous building blocks and trivial synthesis techniques. The ylide-based approach to C–H oxidation exhibits tunable selectivity that is often exclusive to this class of oxidants and can be applied to real-world problems in the agricultural and pharmaceutical sectors

  强 C(sp 3 )-H 键的位点特异性氧化在有机合成中具有无可争议的效用。从简化对代谢物的获取和先导化合物的后期多样化到截断逆合成计划，学术界和工业界都越来越需要新的试剂和方法来实现这种转变。当前化学试剂的一个主要缺点是在结构和反应性方面缺乏多样性，这阻碍了用于快速筛选的组合方法的使用。在这方面，定向进化仍然最有希望在各种复杂环境中实现复杂的 C-H 氧化。在此，我们提出了一个设计合理的平台，该平台使用N-铵叶立德作为电化学驱动的氧化剂，用于位点特异性、化学选择性 C(sp 3 )-H 氧化。通过采用以计算为指导的第一性原理方法，这些新的介质被识别出来，并使用无处不在的构建块和简单的合成技术迅速扩展到一个库中。基于叶立德的 C-H 氧化方法表现出可调的选择性，这通常是此类氧化剂独有的，可应用于农业和制药领域的实际问题。
• PYRAZOLECARBOXAMIDE DERIVATIVES AND THEIR USE AS MICROBIOCIDES
  申请人：Stierli Daniel

  公开号：US20130072535A1

  公开（公告）日：2013-03-21

  Compounds of Formula (I) wherein R 1 is C 1 -C 4 alkyl or C 1 -C 4 haloalkyl; R 2 is C 1 -C 4 alkyl; R 3 is hydrogen or halogen; R 4 is hydrogen, C 1 -C 4 alkyl or C 1 -C 4 halogenalkyl; R 5 is hydrogen, halogen, C 1 -C 4 alkyl or C 1 -C 4 halogenalkyl; R 6 is hydrogen, halogen, C 1 -C 4 alkyl, C 2 -C 6 alkenyl or C 3 -C 6 alkinyl; R 7 is hydrogen, halogen, C 1 -C 6 alkyl, C 2 -C 6 alkenyl, C 3 -C 6 alkinyl, C 3 -C 6 cycloalkyl-C 3 -C 6 alkinyl, halophenoxy, halophenyi, C 1 -C 6 haloalkyl, C 1 -C 6 haloakoxy, C 2 -C 6 haloalkenyl, or C 2 -C 6 haloalkenyloxy; R 8 is hydrogen, halogen, C 1 -C 4 alkyl, C 2 -C 6 alkenyl or C 3 -C 6 alkinyl; with the provisio that at least one of R 6 , R 7 and R 8 is different from hydrogen; n is 0 or 1, are suitable for use as microbriocides.

  公式(I)的化合物，其中R1是C1-C4烷基或C1-C4卤代烷基；R2是C1-C4烷基；R3是氢或卤素；R4是氢，C1-C4烷基或C1-C4卤代烷基；R5是氢，卤素，C1-C4烷基或C1-C4卤代烷基；R6是氢，卤素，C1-C4烷基，C2-C6烯基或C3-C6炔基；R7是氢，卤素，C1-C6烷基，C2-C6烯基，C3-C6炔基，C3-C6环烷基-C3-C6炔基，卤代苯氧基，卤代苯基，C1-C6卤代烷基，C1-C6卤代烷氧基，C2-C6卤代烯基或C2-C6卤代烯氧基；R8是氢，卤素，C1-C4烷基，C2-C6烯基或C3-C6炔基；前提是R6、R7和R8中至少有一个不同于氢；n是0或1，适用于作为微生物杀灭剂的用途。
• Kinase Inhibitors
  申请人：Wurster A. Julie

  公开号：US20070032478A1

  公开（公告）日：2007-02-08

  The present invention relates to organic molecules capable of modulating tyrosine kinase signal transduction in order to regulate, modulate and/or inhibit abnormal cell proliferation.

  本发明涉及有机分子，能够调节酪氨酸激酶信号传导，以调节、调控和/或抑制异常细胞增殖。
• [EN] PYRAZOLECARBOXAMIDE DERIVATIVES AND THEIR USE AS MICROBIOCIDES<br/>[FR] DÉRIVÉS D'UN PYRAZOLECARBOXAMIDE ET LEUR UTILISATION COMME MICROBIOCIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2011147690A1

  公开（公告）日：2011-12-01

  Compounds of Formula (I) wherein R1 is C1-C4alkyl or C1 -C4 haloalkyl; R2 is C1-C4alkyl; R3 is hydrogen or halogen; R4 is hydrogen, C1-C4alkyl or C1-C4halogenalkyl; R5 is hydrogen, halogen, C1-C4alkyl or C1-C4halogenalkyl; R6 is hydrogen, halogen, C1-C4alkyl, C2-C6alkenyl or C3-C6alkinyl; R7 is hydrogen, halogen, C1-C6alkyl, C2-C6alkenyl, C3-C6alkinyl, C3-C6cycloalkyl- C3-C6alkinyl, halophenoxy, halophenyi, C1-C6haloalkyl,C1-C6haloakoxy, C2- C6haloalkenyl, or C2-C6haloalkenyloxy; R8 is hydrogen, halogen, C1-C4alkyl, C2-C6alkenyl or C3-C6alkinyl; with the provisio that at least one of R6, R7 and R8 is different from hydrogen; n is 0 or 1, are suitable for use as microbriocides.

  公式(I)的化合物，其中R1是C1-C4烷基或C1-C4卤代烷基；R2是C1-C4烷基；R3是氢或卤素；R4是氢，C1-C4烷基或C1-C4卤代烷基；R5是氢，卤素，C1-C4烷基或C1-C4卤代烷基；R6是氢，卤素，C1-C4烷基，C2-C6烯基或C3-C6炔基；R7是氢，卤素，C1-C6烷基，C2-C6烯基，C3-C6炔基，C3-C6环烷基-C3-C6炔基，卤代苯氧基，卤代苯基，C1-C6卤代烷基，C1-C6卤代烷氧基，C2-C6卤代烯基或C2-C6卤代烯氧基；R8是氢，卤素，C1-C4烷基，C2-C6烯基或C3-C6炔基；条件是R6、R7和R8中至少有一个不同于氢；n是0或1，适用于作为微生物杀灭剂。
• [EN] 4-(3-AMINO-6-FLUORO-1H-INDAZOL-5-YL)-1,2,6-TRIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DIC ARBONITRILE COMPOUNDS FOR TREATING HYPERPROLIFERATIVE DISORDERS<br/>[FR] COMPOSÉS DE 4-(3-AMINO-6-FLUORO-1H-INDAZOL-5-YL)-1,2,6-TRIMÉTHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBONITRILE POUR LE TRAITEMENT DE TROUBLES HYPERPROLIFÉRATIFS
  申请人：BAYER PHARMA AG

  公开号：WO2019185525A1

  公开（公告）日：2019-10-03

  The present invention covers 4-(3-amino-6-fluoro-1H-indazol-5-yl)-1,2,6-trimethyl-1,4- dihydropyridine-3,5-dicarbonitrile compounds of general formula (I) : in which R1, R2 and R3 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases.

  本发明涵盖了通式(I)的4-(3-氨基-6-氟-1H-吲唑-5-基)-1,2,6-三甲基-1,4-二氢吡啶-3,5-二腈化合物：其中R1、R2和R3如本文所述定义，所述化合物的制备方法，用于制备所述化合物的中间化合物，药物组合物以及包含所述化合物的组合物，以及所述化合物用于制造用于治疗和/或预防疾病的药物组合物的用途。