3-对-甲苯基吡唑 | 59843-75-3

• 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 - 有机杂环化合物 - 唑类
• 中文名称: 3-对-甲苯基吡唑
• 中文别名: 5-对甲苯基-1H-吡唑；3-(4-甲基苯基)-1H-吡唑
• 英文名称: 5-(p-tolyl)-1H-pyrazole
• 英文别名: 5-(4-methylphenyl)-1H-pyrazole
• CAS: 59843-75-3
• 化学式: C₁₀H₁₀N₂
• mdl: MFCD00665963
• 分子量: 158.203
• InChiKey: VOMXXXBTALQTAK-UHFFFAOYSA-N

物化性质

• 熔点：
  82-86 °C
• 沸点：
  273.29°C (rough estimate)
• 密度：
  1.1192 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放于阴凉干燥处。

SDS

Name:	3-(4-Tolyl)pyrazole 99+% Material Safety Data Sheet
Synonym:	None
CAS:	59843-75-3

Section 1 - Chemical Product MSDS Name:3-(4-Tolyl)pyrazole 99+% Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
59843-75-3	3-(4-Tolyl)pyrazole	99+	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: 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:

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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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 59843-75-3: 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: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 82-86 C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H10N2
Molecular Weight: 158.20

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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.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 59843-75-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(4-Tolyl)pyrazole - 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: Not available.
Risk Phrases:
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# 59843-75-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 59843-75-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 59843-75-3 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：

  3-对-甲苯基吡唑 生成 N,N-dimethyl-2-(3-p-tolyl-pyrazol-1-yl)-propionamide
  参考文献：
  名称：

  Pyrazole amides

  摘要：

  本发明公开了取代吡唑基的酰胺和硫代酰胺，其在α或β位置上取代，可用作除草剂。

  公开号：

  US04072498A1
• 作为产物：
  描述：

  3-dimethylamino-1-(4-methyl-phenyl)-2-propen-1-one 在 C₂₄H₃₅N₂O₆⁽¹⁺⁾*HO₄S^(1-) 、 一水合肼 作用下， 反应 0.17h， 以88%的产率得到3-对-甲苯基吡唑
  参考文献：
  名称：

  新型冠醚官能化咪唑基酸性离子液体在无溶剂条件下催化合成吡唑衍生物

  摘要：

  摘要有效 设计了一种新颖设计的新型冠醚官能化咪唑基可重复使用的酸性离子液体[冠醚MIm] [HSO 4 ]，该方法可在无溶剂条件下使用各种取代的烯胺酮，水合肼和苯基肼合成吡唑衍生物。催化剂的结构新颖性和工作效率，所需产物的高收率，归因于高原子经济性和无溶剂条件的更绿色方法使该方案适合于应对当代有机化学的当前需求。在该方案中首次证明了使用冠醚官能化的离子液体作为催化剂的发明思想。 图形概要

  DOI：

  10.1007/s11164-014-1782-7

文献信息

• SULFONE AMIDE LINKED BENZOTHIAZOLE INHIBITORS OF ENDOTHELIAL LIPASE
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160326125A1

  公开（公告）日：2016-11-10

  The present invention provides compounds of Formula (I) as defined in the specification and compositions comprising any of such novel compounds. These compounds are endothelial lipase inhibitors which may be used medicaments.

  本发明提供了规范中定义的Formula (I)的化合物以及包含任何此类新化合物的组合物。这些化合物是内皮酶抑制剂，可用作药物。
• Copper-catalyzed N-arylation of azoles and diazoles using highly functionalized trivalent organobismuth reagents
  作者：Pauline Petiot、Julien Dansereau、Alexandre Gagnon

  DOI：10.1039/c4ra02467b

  日期：——

  The N-arylation of indoles, indazoles, pyrroles, and pyrazoles using highly functionalized trivalent arylbismuth reagents is reported. The reaction is promoted by a substoichiometric amount of copper acetate, and it tolerates a wide diversity of functional groups on the azole and the organobismuth reagent. The method is also applied to the N-arylation of tryptophan derivatives.

  报道了使用高度官能化的三价芳基铋试剂使吲哚，吲唑，吡咯和吡唑的N-芳基化。亚化学计量的乙酸铜促进了该反应，并且该反应可耐受唑和有机铋试剂上的多种官能团。该方法也适用于色氨酸衍生物的N-芳基化。
• 6-0-carbamoyl ketolide antibacterials
  申请人：——

  公开号：US20020115620A1

  公开（公告）日：2002-08-22

  6-O-Carbamoyl ketolide antibacterials of the formula: 1 wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , X, X′, Y, and Y′ are as described herein and in which the substituents have the meaning indicated in the description. These compounds are useful as antibacterial agents.

  其中R1、R2、R3、R4、R5、R6、X、X'、Y和Y'如本文所述，并且其中取代基具有描述中指示的含义。这些化合物可用作抗菌剂。
• The α-Effect in Reactions of sp-Hybridized Carbon Atom:  Michael-Type Reactions of 1-Aryl-2-propyn-1-ones with Primary Amines
  作者：Ik-Hwan Um、Eun-Ju Lee、Jin-Ah Seok、Kyung-Hee Kim

  DOI：10.1021/jo050624t

  日期：2005.9.1

  mechanism. The α-effect increases as the substituent X in the phenyl ring of 2a−f becomes a stronger electron-donating group. However, the magnitude of the α-effect for the reactions of 2a−f is small (e.g., kNhydrazine/kNglycylglycine = 4.6−13) regardless of the electronic nature of the substituent X. The small βnuc has been suggested to be responsible for the small α-effect. A solvent kinetic isotope

  测量了1-（X-取代苯基）-2-丙炔-1-酮（2a - f）与一系列伯胺在H 2 O中的迈克尔型反应的二级速率常数（k N）在25.0±0.1°C下。对于1-苯基-2-丙炔-1-酮（2c）与非α-亲核胺的反应，获得了具有小的βnuc值（βnuc = 0.30）的线性布朗斯台德型图。肼比其他类似碱度的伯胺（例如，甘氨酰甘氨酸和甘氨酸乙酯）具有更高的反应活性，并且与线性布朗斯台德图呈正偏差。2a - f的反应与肼的化合物表现出线性的Hammett图，而与非α-亲核胺的化合物表现出线性的Yukawa-Tsuno图，表明取代基X的电子性质不影响反应机理。随着2a - f的苯环中的取代基X变为更强的供电子基团，α效应会增加。然而，为的反应中α-效果的大小2A - ˚F是小的（例如，ķ Ñ肼/ ķ Ñ甘氨酰甘氨酸= 4.6-13），而不管该取代基X的小β的电子性质的NUC有人认为这是造成小的α效应的原
• Formation of η²-aroyl, η¹-halogenocarbyne or sterically crowded aryldiazenide ligands in the reactions of ring-substituted tricarbonyl[hydrotris(pyrazolyl)borato]-molybdate and -tungstate anions with arenediazonium cations and related oxidants
  作者：Fergus J. Lalor、Timothy J. Desmond、Gerard M. Cotter、Claire A. Shanahan、George Ferguson、Masood Parvez、Barbara Ruhl

  DOI：10.1039/dt9950001709

  日期：——

  with 3- or 4-substituted arenediazonium cations [R′N2]+ yielding carbonyl-substitution (i.e. aryldiazenido) products [MoHB(pz)3}(CO)2(N2R′)]. reaction of the methylsubstituted analogue [ML*(CO)3]–[L*= tris(3,5-dimethylpyrazolyl)hydroborate; M = Mo or W] led, via oxidative formation of aryl radicals and [ML*(CO)3]˙, to η2-aroyl complexes [ML*(CO)2(η2-COR′)][R′= C6H4X-4 (X = NO2, CN, COMe, CF3, H, Me

  尽管氢三（吡唑基）硼酸盐络合物[Mo HB（pz）3 }（CO）3 ] –与3-或4-取代的芳族重氮阳离子[R'N 2 ] +反应，生成羰基取代（即芳基二氮杂）产品[ Mo HB（pz）3 }（CO）2（N 2 R'）]。甲基取代的类似物[ML *（CO）3 ] – [L * =三（3,5-二甲基吡唑基）氢硼酸酯的反应；M = Mo或W]为首，通过芳基的氧化形成和[ML *（CO）3 ]˙，至η 2种芳酰基配合物[ML *（CO）2（η 2-COR'）] [R'= C 6 H 4 X-4（X = NO 2，CN，COMe，CF 3，H，Me，OMe或NMe 2）或C 6 H 4 X-3（X = NO 2或OMe）]在乙腈中，或在卤代烷烃CH 2 Cl 2或CHX 3（X = Br或X ）的存在下与卤代碳炔络合物[ML *（CO）2（CX）]（X = Cl，Br或I）。一世）。复杂的[MoL