2958-87-4

• 常用中文名：2,3,6-三氯喹喔啉
• 常用英文名：2,3,6-Trichloroquinoxaline
• CAS号：2958-87-4
• 分子式：C₈H₃Cl₃N₂
• 分子量：233.482
• 发布时间：2018-08-15 11:06:06
• 更新时间：2024-01-07 16:13:47

名称

• 中文名: 2,3,6-三氯喹喔啉
• 英文名: 2,3,6-trichloroquinoxaline
• 中文别名: 2,3,6-三氯喹噁啉
• 英文别名: 2,3,6-trichloro-quinoxaline; QUINOXALINE,2,3,6-TRICHLORO; Quinoxaline, 2,3,6-trichloro-; 2,3,6-Trichloroquinoxaline; 2,3,6-Trichlor-chinoxalin; 6-chloro-2,3-dichloroquinoxaline; EINECS 220-987-3; 2,3,4-TRI-O-ACETYL-BETA-L-ARABINOPYRANOSYL 2,2,2-TRICHLOROACETIMIDATE

物化性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 294.7±35.0 °C at 760 mmHg
• 熔点: 143-148ºC
• 分子式: C₈H₃Cl₃N₂
• 分子量: 233.482
• 闪点: 160.0±11.5 °C
• 精确质量: 231.936188
• PSA: 25.78000
• LogP: 3.73
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.678
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：54.96

  2、 摩尔体积（m³/mol）：145.8

  3、 等张比容（90.2K）：407.0

  4、 表面张力（dyne/cm）：60.6

  5、 极化率（10^-24cm³）：21.78

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.8

  2.氢键供体数量:0

  3.氢键受体数量:2

  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25.8

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:190

  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. 性状：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：143-148

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: 2 3 6-Trichloroquinoxaline 98% Material Safety Data Sheet Synonym: None Known CAS: 2958-87-4 Section 1 - Chemical Product MSDS Name:2 3 6-Trichloroquinoxaline 98% Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 2958-87-4 2,3,6-Trichloroquinoxaline 98% 220-987-3 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. May cause chemical conjunctivitis. Skin: Causes skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. Inhalation: Causes respiratory tract irritation. Can produce delayed pulmonary edema. Chronic: Effects may be delayed. Section 4 - FIRST AID MEASURES Eyes: Immediately 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 breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use agent most appropriate to extinguish fire. 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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# 2958-87-4: 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 and clothing 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: Powder Color: light brown Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 144.00 - 146.00 deg 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: C8H3Cl3N2 Molecular Weight: 233.48 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, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 2958-87-4: VD3625000 LD50/LC50: Not available. Carcinogenicity: 2,3,6-Trichloroquinoxaline - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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: 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# 2958-87-4: No information available. Canada CAS# 2958-87-4 is listed on Canada's NDSL List. CAS# 2958-87-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 2958-87-4 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 试验方法：静脉 摄入剂量： 18毫克/千克 测试对象：啮齿动物-鼠 毒性类型：急性 毒性作用：详细的毒副作用没有报告以外的其他致死剂量值 生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : VD3625000 CHEMICAL NAME : Quinoxaline, 2,3,6-trichloro- CAS REGISTRY NUMBER : 2958-87-4 BEILSTEIN REFERENCE NO. : 0007313 LAST UPDATED : 199710 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C8-H3-Cl3-N2 MOLECULAR WEIGHT : 233.48 WISWESSER LINE NOTATION : T66 BN ENJ CG DG HG HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 18 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#04091

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;S37/S39
• 海关编码: 2933990090

合成路线

6639-79-8 ~86% 2958-87-4

文献：KALYPSYS, INC.; BORCHARDT, Allen; DAVIS, Robert; BEAUREGARD, Clay; BECKER, Daniel; GAMACHE, Daniel; NOBLE, Stewart, A.; HELLBERG, Mark, R.; KLIMKO, Peter, G.; ZHIHAI, Qui; PAYNE, Joseph, E.; YANNI, John Patent: WO2011/112731 A2, 2011 ; Location in patent: Page/Page column 66-67 ; WO 2011/112731 A2

89-63-4 ~% 2958-87-4

文献：Journal of Medicinal Chemistry, , vol. 24, # 1 p. 93 - 101

95-83-0 ~% 2958-87-4

文献：Journal of Medicinal Chemistry, , vol. 24, # 1 p. 93 - 101

552-32-9 68-12-2 ~4% 2958-87-4

文献：Meth-Cohn, Otto; Narine, Bramha; Tarnowski, Brian Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1981 , p. 1520 - 1530

5448-43-1 ~% 2958-87-4

文献：Journal of the Chemical Society, , p. 2816,2819

上下游产品

上游产品  6
6639-79-8 89-63-4 95-83-0 552-32-9
68-12-2 5448-43-1
下游产品  4
120317-27-3 91895-34-0 91895-36-2 91896-57-0

海关

海关编码	2933990090
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%