1-(4-氯苯基)-5-(三氟甲基)-1H-吡唑-4-羰酰氯 | 175137-19-6

• 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-(4-氯苯基)-5-(三氟甲基)-1H-吡唑-4-羰酰氯
• 中文别名: 2-(4-氯苯基)-3-(三氟甲基)吡唑-4-羰酰氯
• 英文名称: 1-(4-chloro-phenyl)-5-trifluoromethyl-1H-pyrazole-4-carbonyl chloride
• 英文别名: 2-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride；1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride；1-(4-Chlorophenyl)-5-(trifluoromethyl)-1h-pyrazole-4-carbonyl chloride
• CAS: 175137-19-6
• 化学式: C₁₁H₅Cl₂F₃N₂O
• mdl: MFCD00068143
• 分子量: 309.075
• InChiKey: NEJFCXJQJOAJMO-UHFFFAOYSA-N

物化性质

• 熔点：
  51 °C
• 沸点：
  120 °C
• 密度：
  1.55±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  CORROSIVE
• 危险品标志：
  Xi,C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R34
• 海关编码：
  2933199090
• 危险品运输编号：
  3261

SDS

Name:	1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl Material Safety Data Sheet
Synonym:	2-(Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chlorid
CAS:	175137-19-6

Section 1 - Chemical Product MSDS Name:1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl Material Safety Data Sheet
Synonym:2-(Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chlorid

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175137-19-6	1-(4-chlorophenyl)-5-(trifluoromethyl)	97	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
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. Wash mouth out with water.
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.
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:
Vacuum or sweep up material and place into a suitable disposal 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. Store under nitrogen.

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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# 175137-19-6: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 120 - 121 deg C @0.3mmHg
Freezing/Melting Point: 52 - 53 deg C
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: C11H5Cl2F3N2O
Molecular Weight: 309

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, alcohols, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175137-19-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-chlorophenyl)-5-(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 SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
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# 175137-19-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175137-19-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175137-19-6 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-(4-氯苯基)-5-(三氟甲基)-1H-吡唑-4-羰酰氯 生成 4-[4-(1-(4-chlorophenyl)-5-amidinopyrazol-4-yl)(1,3-thiazol-2-yl)]-5-methylthiothiophene-2-carboxamidine
  参考文献：
  名称：

  Compounds and compositons for treating C1s-mediated diseases and conditions

  摘要：

  揭示了一种治疗急性或慢性疾病症状的方法，该疾病是由补体级联的经典途径介导的，包括向需要此类治疗的哺乳动物施用化合物I的治疗有效量或其溶剂化合物、水合物或药用可接受盐；其中规范中定义了R1、R2、R3、R4、X、Y和Z。

  公开号：

  US20020037915A1
• 作为产物：
  描述：

  1-(4-氯苯基)-5-三氟甲基-1H-吡唑-4-羧酸乙酯 在 氯化亚砜 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 1.0h， 生成 1-(4-氯苯基)-5-(三氟甲基)-1H-吡唑-4-羰酰氯
  参考文献：
  名称：

  N-（取代的吡啶-4-基）-1-（取代的苯基）-5-三氟甲基-1H-吡唑-4-羧酰胺衍生物作为潜在的琥珀酸脱氢酶抑制剂的合成，生物学评估和3D-QSAR研究

  摘要：

  一系列能够抑制琥珀酸脱氢酶（SDH）的新型杀真菌剂在2009年被抗真菌剂行动委员会分类并命名为SDH抑制剂。为了开发更多潜在的SDH抑制剂，我们设计并合成了一系列新型的N-（取代吡啶） -4-yl）-1-（取代的苯基）-5-三氟甲基-1 H-吡唑-4-羧酰胺衍生物4a - 4i，即5a - 5h，6a - 6h和7a - 7j。生物测定结果表明，某些标题化合物对四种受试植物病原真菌（Gibberella zea）表现出优异的抗真菌活性。，尖孢镰刀菌（Fusarium oxysporum），曼氏丝孢菌（Cytospora mandshurica）和疫霉菌（Phytophthora infestans））。的EC 50值分别为1.8微克/毫升为图7a针对G.玉蜀黍赤霉，1.5和3.6微克/毫升为7C对尖孢镰孢和C.楸分别和6.8微克/毫升1408米针对致病疫霉。SDH酶促活性测试显示IC 50

  DOI：

  10.1021/acs.jafc.0c05702

文献信息

• 新規インドール誘導体及びこれを含有する医薬
  申请人：国立研究開発法人国立長寿医療研究センター

  公开号：JP2017171619A

  公开（公告）日：2017-09-28

  【課題】アミロイド線維の形成を抑制することができる化合物、当該化合物を含むアミロイド線維形成抑制剤および神経変性疾患の治療薬または予防薬の提供。【解決手段】式（Ｉ）で表される化合物もしくはその薬学的に許容される塩またはそれらの溶媒和物を含んでなる、アミロイド線維形成抑制剤。［Ｒ１及びＲ２は夫々独立にＨ、アルキル基、シアノ基等；Ｒ３及びＲ４は夫々独立にＨ、アルキル基等；Ｒ３及びＲ４は、共同して環を形成してもよい；Ａｒ１及びＡｒ２は夫々独立に置換／非置換のアリール基又は置換／非置換のヘテロアリール基；Ｘ及びＹは夫々独立に単結合、−Ｃ（＝Ｏ）−等、ＺはＯ又はＣＨ２；ｎは１〜３の整数］【選択図】なし

  可以的，这段文字的中文翻译如下： 【课题】提供一种能够抑制淀粉样蛋白纤维形成的化合物，包括该化合物的淀粉样蛋白纤维形成抑制剂，以及用于治疗或预防神经退行性疾病的药物。 【解决方案】包括式（I）所示的化合物或其药学上可接受的盐或它们的溶剂加合物，作为淀粉样蛋白纤维形成抑制剂。【其中，R1和R2各自独立地是氢、烷基、氰基等；R3和R4各自独立地是氢、烷基等；R3和R4可以共同形成环；Ar1和Ar2各自独立地是取代/未取代的芳基或取代/未取代的杂环芳基；X和Y各自独立地是单键、-C(=O)-等；Z是O或CH2；n是1~3的整数】【选择图】无
• Pyrazole-amides and sulfonamides as sodium channel modulators
  申请人：Atkinson N. Robert

  公开号：US20050020564A1

  公开（公告）日：2005-01-27

  Compounds of the present invention modulate PN3 in mammals and are useful in treating pain in mammals.

  本发明的化合物调节哺乳动物中的PN3，并且在治疗哺乳动物的疼痛方面是有用的。
• [EN] NEW HETEROCYCLIC AMIDES EXHIBITING AN INHIBITORY ACTIVITY AT THE VANILLOID RECEPTOR 1 (VR1).<br/>[FR] NOUVEAUX AMIDES HETEROCYCLIQUES
  申请人：ASTRAZENECA AB

  公开号：WO2004096784A1

  公开（公告）日：2004-11-11

  The present invention relates to new compounds of formula I, wherein R1 to R8 are as defined as in formula I, or salts, solvates or solvated salts thereof, processes for their preparation and to new intermediates used in the preparation thereof, pharmaceutical compositions containing said compounds and to the use of said compounds in therapy.

  本发明涉及公式I的新化合物，其中R1至R8如公式I中所定义，或其盐、溶剂合物或溶剂化合盐，以及用于其制备的新中间体，含有所述化合物的药物组合物以及所述化合物在治疗中的用途。
• 含杂芳基酰胺结构的三唑并杂环类化合物的制备及应用
  申请人：江西科技师范大学

  公开号：CN110407839B

  公开（公告）日：2022-01-04

  本发明公开了一种含杂芳基酰胺结构的三唑并杂环类化合物、其几何异构体及其药学上可接受的盐、水合物、溶剂化物或前药。本发明含杂芳基酰胺结构的三唑并杂环类化合物，及其药学上可接受的盐、水合物或溶剂化物作为活性成份，与药学上可接受的载体或赋型剂混合制备成组合物，并制备成临床上可接受的剂型。本发明化合物具有强的抑制c‑Met激酶的作用，且对EGFR显示出较好的抑制活性，在制备治疗由于c‑Met、EGFR激酶异常高表达所引起疾病的药物中的应用，特别是在制备治疗和/或预防癌症的药物中的应用。
• 6-(Aryl-amido or aryl-amidomethyl)-naphthalen-2-yloxy-acidic derivatives as inhibitors of plasminogen activator inhibitor type-1 (PAI-1)
  申请人：Wyeth

  公开号：US20030045560A1

  公开（公告）日：2003-03-06

  This invention provides novel compounds, pharmaceutical compositions and methods of treating thrombotic disorders in mammals, the compounds having the formula: 1 Wherein: Ar is phenyl, naphthyl, furanyl, benzofuranyl, indolyl, pyrazolyl, oxazolyl, fluorenyl, phenylcycloalkane where the cycloalkane can be cyclopropyl, cyclobutyl, cyclopentyl or cyclohexyl and Ar can be optionally substituted by 1 to 3 groups selected from C 1 -C 6 alkyl, C 1 -C 6 alkoxy, hydroxy, phenyl-(CH 2 ) 0-6 —, phenyl-(CH 2 ) 0-6 O—, C 3 -C 6 cycloalkyl, —(CH 2 )—C 3 -C 6 cycloalkyl, halogen, C 1 -C 3 perflouroalkyl and C 1 -C 3 perfluoroalkoxy where phenyl can be substituted with from 1 to 3 groups selected from C 1 -C 6 alkyl, C 1 -C 6 alkoxy, phenyl, halogen, trifluoromethyl or trifluoromethoxy; R 1 is hydrogen, C 1 -C 6 alkyl or phenyl-(CH 2 ) 1-6 — where phenyl can be substituted with C 1 -C 6 alkyl, C 1 -C 6 alkoxy, halo, trifluoromethyl or trifluoromethoxy; R 2 and R 3 are H, C 1 -C 6 alkyl, phenyl-(CH 2 ) 0-3 —, halo and C 1 -C 3 perfluoroalkyl where phenyl can be substituted with C 1 -C 6 alkyl, C 1 -C 6 alkoxy, halo, trifluoromethyl or trifluoromethoxy; R 4 is —CHR 5 CO 2 H or —CH 2 -tetrazole where R 5 is H or benzyl; and n=0 or 1; or a pharmaceutically acceptable salt or ester form thereof.

  这项发明提供了新颖的化合物、药物组合物和治疗哺乳动物血栓性疾病的方法，这些化合物具有以下结构式：1其中：Ar为苯基、萘基、呋喃基、苯并呋喃基、吲哚基、吡唑基、噁唑基、芴基、苯基环烷烃，其中环烷烃可以是环丙基、环丁基、环戊基或环己基，Ar可以选择性地被1至3个来自C1-C6烷基、C1-C6烷氧基、羟基、苯基-(CH2)0-6—、苯基-(CH2)0-6O—、C3-C6环烷基、—(CH2)—C3-C6环烷基、卤素、C1-C3全氟烷基和C1-C3全氟烷氧基的基团取代；R1为氢、C1-C6烷基或苯基-(CH2)1-6—，其中苯基可以被C1-C6烷基、C1-C6烷氧基、卤素、三氟甲基或三氟甲氧基取代；R2和R3为H、C1-C6烷基、苯基-(CH2)0-3—、卤素和C1-C3全氟烷基，其中苯基可以被C1-C6烷基、C1-C6烷氧基、卤素、三氟甲基或三氟甲氧基取代；R4为—CHR5CO2H或—CH2-四唑基，其中R5为H或苄基；n=0或1；或其药用可接受的盐或酯形式。