中文名 | 5-溴吲唑-3-甲酸 |
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英文名 | 5-bromo-1h-indazole-3-carboxylic acid |
中文别名 | 5-溴-1H-吲唑-3-甲酸 |
英文别名 |
MFCD05663979
1H-Indazole-3-carboxylic acid, 5-bromo- 5-Bromoindazole-3-carboxylic acid 5-Bromo-1H-indazole-3-carboxylic acid 5-Bromo-3-indazolecarboxylic acid |
密度 | 1.9±0.1 g/cm3 |
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沸点 | 493.4±25.0 °C at 760 mmHg |
熔点 | 289-292°C |
分子式 | C8H5BrN2O2 |
分子量 | 241.042 |
闪点 | 252.2±23.2 °C |
精确质量 | 239.953430 |
PSA | 65.98000 |
LogP | 2.07 |
蒸汽压 | 0.0±1.3 mmHg at 25°C |
折射率 | 1.766 |
储存条件 | 2-8°C |
分子结构 | 1、 摩尔折射率:51.24 2、 摩尔体积(cm3/mol):123.8 3、 等张比容(90.2K):377.4 4、 表面张力(dyne/cm):86.4 5、 极化率(10-24cm3):20.31 |
计算化学 | 1.疏水参数计算参考值(XlogP):2.1 2.氢键供体数量:2 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:4 6.拓扑分子极性表面积66 7.重原子数量:13 8.表面电荷:0 9.复杂度:224 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):289-292 |
Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Causes respiratory tract irritation. 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: 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 1077-94-7: 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: Off white Odor: Characteristic odour pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 289.5 - 292 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: C8H5BrN2O2 Molecular Weight: 241.05 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases, amines. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen bromide, bromine. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1077-94-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 5-Bromo-1H-indazole-3-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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. 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# 1077-94-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1077-94-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1077-94-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
危害码 (欧洲) | Xi:Irritant; |
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风险声明 (欧洲) | R22 |
安全声明 (欧洲) | S22-S26-S36/37/39 |
海关编码 | 2933990090 |
~74% 1077-94-7 |
文献:PFIZER INC Patent: US2005/90529 A1, 2005 ; Location in patent: Page/Page column 84-85 ; US 20050090529 A1 |
~99% 1077-94-7 |
文献:Crestey, Francois; Collot, Valerie; Stiebing, Silvia; Lohier, Jean-Francois; Santos, Jana Sopkova-de Oliveira; Rault, Sylvain Tetrahedron Letters, 2007 , vol. 48, # 14 p. 2457 - 2460 |
上游产品 2 | |
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下游产品 6 | |
海关编码 | 2933990090 |
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中文概述 | 2933990090. 其他仅含氮杂原子的杂环化合物. 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 | 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |