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| 中文名 | 3-(三氟甲基)-2-吡唑啉-5-酮 |
|---|---|
| 英文名 | 3-(Trifluoromethyl)-1H-pyrazol-5(4H)-one |
| 中文别名 |
3-(三氟甲基)-2-吡唑烷-5-酮
3-三氟甲基-1H-5-吡唑酮 |
| 英文别名 | 3-(Trifluoromethyl)-2-pyrazolin-5-one |
| 密度 | 1.7 g/cm3 |
|---|---|
| 熔点 | 214-217ºC |
| 分子式 | C4H3F3N2O |
| 分子量 | 152.07500 |
| 精确质量 | 152.02000 |
| PSA | 41.46000 |
| LogP | 0.18900 |
| 储存条件 | 室温，干燥 |
| 分子结构 | 1、 摩尔折射率：25.53 2、 摩尔体积（m3/mol）：89.0 3、 等张比容（90.2K）：214.5 4、 表面张力（dyne/cm）：33.7 5、 极化率（10 -24cm 3）：10.12 |
| 计算化学 | 1.疏水参数计算参考值（XlogP）:0.6 2.氢键供体数量:1 3.氢键受体数量:5 4.可旋转化学键数量:0 5.互变异构体数量:5 6.拓扑分子极性表面积41.5 7.重原子数量:10 8.表面电荷:0 9.复杂度:195 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 |
| 更多 | 一、物性数据 性状：不可用 密度（g/mL,25/4℃）：不可用 相对蒸汽密度（g/mL,空气=1）：不可用 熔点（ºC）：214-217 沸点（ºC,常压）：不可用 沸点（ºC,5.2kPa）：不可用 折射率：不可用 闪点（ºC）：不可用 比旋光度（º）：不可用 自燃点或引燃温度（ºC）：不可用 蒸气压（kPa,25ºC）：不可用 饱和蒸气压（kPa,60ºC）：不可用 燃烧热（KJ/mol）：不可用 临界温度（ºC）：不可用 临界压力（KPa）：不可用 油水（辛醇/水）分配系数的对数值：不可用 爆炸上限（%,V/V）：不可用 爆炸下限（%,V/V）：不可用 溶解性：不可用 |
Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin. Potential Health Effects The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation. Section 4 - FIRST AID MEASURES Eyes: Not available. Skin: Not available. Ingestion: Not available. Inhalation: Not available. Notes to Physician: Section 5 - FIRE FIGHTING MEASURES General Information: Not available. Extinguishing Media: Not available. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Not available. Section 7 - HANDLING and STORAGE Handling: Not available. Storage: Not available. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Exposure Limits CAS# 401-73-0: Personal Protective Equipment Eyes: Not available. Skin: Not available. Clothing: Not available. Respirators: Not available. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystalline powder Color: white - off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 214 - 217 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: C4H3F3N2O Molecular Weight: 152.08 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Not available. Incompatibilities with Other Materials: Not available. Hazardous Decomposition Products: Not available. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 401-73-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-(Trifluoromethyl)-4,5-dihydro-1h-pyrazol-5-one - 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: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 22 Do not breathe dust. 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. WGK (Water Danger/Protection) CAS# 401-73-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 401-73-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 401-73-0 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
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毒理学数据: 二、毒理学数据： 急性毒性：不可用。 生态学数据: 三、生态学数据： 1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。
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| 危害码 (欧洲) | Xi: Irritant; |
|---|---|
| 风险声明 (欧洲) | R36/37/38 |
| 安全声明 (欧洲) | 26-36/37/39 |
| 海关编码 | 2933199090 |
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~87%
401-73-0 |
| 文献：Abdou, Ibrahim M.; Saleh, Ayman M.; Zohdi, Hussein F. Molecules, 2004 , vol. 9, # 3 p. 109 - 116 |
| 上游产品 1 | |
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| 下游产品 0 | |
| 海关编码 | 2933199090 |
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| 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% |
