154471-65-5

• 常用中文名：1-甲基-3-三氟甲基-1H-吡唑
• 常用英文名：1-Methyl-3-(trifluoromethyl)-1H-pyrazole
• CAS号：154471-65-5
• 分子式：C₅H₅F₃N₂
• 分子量：150.102
• 发布时间：2018-12-10 11:47:28
• 更新时间：2024-01-08 18:50:02

名称

• 中文名: 1-甲基-3-三氟甲基-1H-吡唑
• 英文名: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole
• 英文别名: 1H-Pyrazole, 1-methyl-3-(trifluoromethyl)-; MFCD00179867; 1-Methyl-3-(trifluoromethyl)-1H-pyrazole; 1-methyl-3-(trifluoromethyl)pyrazole

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 137.7±35.0 °C at 760 mmHg
• 分子式: C₅H₅F₃N₂
• 分子量: 150.102
• 闪点: 37.1±25.9 °C
• 精确质量: 150.040482
• PSA: 17.82000
• LogP: 1.14
• 蒸汽压: 8.6±0.2 mmHg at 25°C
• 折射率: 1.444
• 储存条件: 室温，干燥
• 分子结构:

  1、 摩尔折射率：30.00

  2、 摩尔体积（cm³/mol）：113.0

  3、 等张比容（90.2K）：254.3

  4、 表面张力（dyne/cm）：25.6

  5、 极化率（10-24cm3）：11.89

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.2

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:0

  5.互变异构体数量:无

  6.拓扑分子极性表面积17.8

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:123

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

MSDS

Name: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole 97% Material Safety Data Sheet Synonym: CAS: 154471-65-5 Section 1 - Chemical Product MSDS Name:1-Methyl-3-(trifluoromethyl)-1H-pyrazole 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 154471-65-5 1-Methyl-3-(trifluoromethyl)-1H-pyrazo 97% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. 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. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. Notes to Physician: Treat symptomatically and supportively. 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 water spray, dry chemical, carbon dioxide, or chemical foam. 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. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 154471-65-5: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 82 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: C5H5F3N2 Molecular Weight: 150.1 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 154471-65-5 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. 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. WGK (Water Danger/Protection) CAS# 154471-65-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 154471-65-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 154471-65-5 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S22-S24/25
• 海关编码: 2933199090

合成路线

59938-06-6 60-34-4 ~48% 154471-65-5

文献：Schlosser, Manfred; Volle, Jean-Noel; Leroux, Frederic; Schenk, Kurt European Journal of Organic Chemistry, 2002 , # 17 p. 2913 - 2920

59938-06-6 60-34-4 ~% 153085-15-5 154471-65-5

文献：SOLVAY SA; BRAUN, Max Josef; FISCHER, Reiner Patent: WO2013/167586 A1, 2013 ; Location in patent: Page/Page column 10 ;

20154-03-4 74-88-4 ~% 154471-65-5

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 15, # 22 p. 4898 - 4906

59938-06-6 60-34-4 ~51% 154471-65-5 272442-83-8

文献：Journal of Heterocyclic Chemistry, , vol. 39, # 5 p. 1025 - 1027

59938-06-6 60-34-4 ~70% 153085-15-5 154471-65-5 详细

文献：Journal of Heterocyclic Chemistry, , vol. 40, # 6 p. 1087 - 1089

上下游产品

上游产品  4
59938-06-6 60-34-4 20154-03-4 74-88-4
下游产品  7
497832-99-2 344591-91-9 128694-63-3 113100-53-1
81769-69-9 70631-94-6 497833-05-3

海关

海关编码	2933199090
中文概述	2933199090. 其他结构上有非稠合吡唑环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%