1125-29-7

• 常用中文名：1,3,5-三甲基-1H-吡唑-4-甲酸
• 常用英文名：1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid
• CAS号：1125-29-7
• 分子式：C₇H₁₀N₂O₂
• 分子量：154.167
• 发布时间：2018-12-27 22:06:37
• 更新时间：2024-01-10 08:01:59

名称

• 中文名: 1,3,5-三甲基-1H-吡唑-4-甲酸
• 英文名: 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid
• 中文别名: 1,3,5-三甲基-1H-吡唑-4-羧酸
• 英文别名: 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid; 1H-Pyrazole-4-carboxylic acid, 1,3,5-trimethyl-; 1,3,5-trimethylpyrazole-4-carboxylic acid; MFCD00159648

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 297.6±35.0 °C at 760 mmHg
• 熔点: 215-217°C
• 分子式: C₇H₁₀N₂O₂
• 分子量: 154.167
• 闪点: 133.8±25.9 °C
• 精确质量: 154.074234
• PSA: 55.12000
• LogP: 1.18
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.565
• 储存条件: 室温，干燥
• 分子结构:

  1、 摩尔折射率：40.41

  2、 摩尔体积（cm³/mol）：124.0

  3、 等张比容（90.2K）：312.4

  4、 表面张力（dyne/cm）：40.2

  5、 极化率（10-24cm3）：16.02

• 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:3

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积55.1

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:172

  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:

  1.熔点（ºC）：215-217

MSDS

Name: 1 3 5-Trimethyl-1H-pyrazole-4-carboxylic acid 95+% Material Safety Data Sheet Synonym: CAS: 1125-29-7 Section 1 - Chemical Product MSDS Name:1 3 5-Trimethyl-1H-pyrazole-4-carboxylic acid 95+% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1125-29-7 1,3,5-Trimethyl-1H-pyrazole-4-carboxyl 95+% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. 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: Vacuum or sweep up material and place into a suitable disposal 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: 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# 1125-29-7: 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: Solid Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 215 - 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: C7H10N2O2 Molecular Weight: 154 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1125-29-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid - 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 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 1125-29-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1125-29-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1125-29-7 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: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2933199090

合成路线

2644-93-1 ~92% 1125-29-7 707-85-7

文献：Russian Chemical Bulletin, , vol. 61, # 6 p. 1148 - 1153 Izv. Akad. Nauk, Ser. Khim., , vol. 61, # 6 p. 1139 - 1143,5

15801-69-1 ~% 1125-29-7

文献：Justus Liebigs Annalen der Chemie, , vol. 625, p. 55,60

1072-91-9 ~% 1125-29-7

文献：Synthesis, , # 9 p. 753 - 755

98298-63-6 ~% 1125-29-7

文献：Synthesis, , # 9 p. 753 - 755

上下游产品

上游产品  4
2644-93-1 15801-69-1 1072-91-9 98298-63-6
下游产品  0

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%