828914-68-7

• 常用中文名：2-苯基-6,7-二氢-5H-吡咯并[2,1-c][1,2,4]三唑-2-鎓氯化物
• 常用英文名：6,7-DIHYDRO-2-PHENYL-5H-PYRROLO[2,1-C]-1,2,4-TRIAZOLIUM CHLORIDE
• CAS号：828914-68-7
• 分子式：C₁₁H₁₂ClN₃
• 分子量：221.686
• 发布时间：2018-12-25 16:35:57
• 更新时间：2024-01-04 15:26:34

名称

• 中文名: 6,7-二氢-2-苯基-5H-吡咯[2,1-c]-1,2,4-三唑氯化物
• 英文名: 2-phenyl-3,5,6,7-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]triazol-4-ium,chloride
• 英文别名: 2-Phenyl-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-4-ium chloride; Pyrrolo[2,1-c]-1,2,4-triazol-4-ium, 2,5,6,7-tetrahydro-2-phenyl-, chloride (1:1)

物化性质

• 分子式: C₁₁H₁₂ClN₃
• 分子量: 221.686
• 精确质量: 221.071976
• PSA: 21.70000
• 储存条件:

  密封于阴凉干燥环境中

• 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：无可用

  2、 摩尔体积（cm³/mol）：无可用

  3、 等张比容（90.2K）：无可用

  4、 表面张力（dyne/cm）：无可用

  5、 极化率：无可用

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:3

  6.拓扑分子极性表面积18.3

  7.重原子数量:15

  8.表面电荷:0

  9.复杂度:253

  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:2

• 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）：无可用

  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

Section 1: Product Identification Chemical Name:6,7-Dihydro-2-phenyl-5H-pyrrole[2,1-c]-1,2,4-triazolium chloride, min. 98% CAS Registry Number:828914-68-7 Formula:[C18H18N3]+Cl- EINECS Number:none Chemical Family:organic amine salt Synonym:2-phenyl-6,7-Dihydro-5H-pyrrolo[2,1-c]-1,2,4-triazolium chloride, 99% Section 2: Composition and Information on Ingredients IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL) Title compound828914-68-7100%no datano data Section 3: Hazards Identification Emergency Overview:Irritating to skin, eyes and respiratory tract. Primary Routes of Exposure:Inhalation, ingestion, skin, eyes Eye Contact:Causes slight to mild irritation of the eyes. Skin Contact:Causes mild irritation of the skin. Inhalation:Dust is irritating to the nose, mucous membranes and respiratory tract. Ingestion:No information available on the physiological effects of ingestion. Acute Health Affects:Irritating to skin, eyes and respiratory tract. Chronic Health Affects:No information on long-term chronic effects. NTP:No IARC:No OSHA:No SECTION 4: First Aid Measures Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need Eye Exposure: assistance in keeping their eye lids open. Get immediate medical attention. Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if Skin Exposure: irritation persists. Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty Inhalation: in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance. Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce Ingestion: vomiting only if directed by medical personnel. SECTION 5: Fire Fighting Measures Flash Point:none Autoignition Temperature:none Explosion Limits:none Extinguishing Medium:carbon dioxide, dry powder or foam If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure Special Fire Fighting Procedures: self-contained breathing apparatus and full protective clothing. Hazardous Combustion andIf involved in a fire this material may emit irritating fumes. Decomposion Products: Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards. SECTION 6: Accidental Release Measures Spill and Leak Procedures:Small spills can be mixed with vermiculite or sodium carbonate and swept up. SECTION 7: Handling and Storage Handling and Storage:Store in a tightly sealed container. Keep in a cool, dry, well ventilated place. SECTION 8: Exposure Controls and Personal Protection Eye Protection:Always wear approved safety glasses when handling a chemical substance in the laboratory. Skin Protection:Wear protective clothing and gloves. Ventilation:Handle the material in an efficient fume hood. If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator Respirator: Protection Program to be in compliance with 29 CFR 1910.134. Ventilation:Handle the material in an efficient fume hood. Additional Protection:No additional protection required. SECTION 9: Physical and Chemical Properties Color and Form:off-white powder Molecular Weight:221.69 Melting Point:no data Boiling Point:no data Vapor Pressure:no data Specific Gravity:no data Odor:none Solubility in Water:insoluble SECTION 10: Stability and Reactivity Stability:air and moisture stable solid Hazardous Polymerization:no hazardous polymerization Conditions to Avoid:none Incompatibility:strong oxidizing agents Decomposition Products:carbon dioxide, carbon monoxide hydrogen chloride and organic fumes SECTION 11: Toxicological Information RTECS Data:No information available in the RTECS files. Carcinogenic Effects:No data Mutagenic Effects:No data Tetratogenic Effects:No data SECTION 12: Ecological Information Ecological Information:No information available SECTION 13: Disposal Considerations Disposal:Dispose of according to local, state and federal regulations. SECTION 14: Transportation Shipping Name (CFR):Non-hazardous Hazard Class (CFR):NA Additional Hazard Class (CFR):NA Packaging Group (CFR):NA UN ID Number (CFR):NA Shipping Name (IATA):Non-hazardous Hazard Class (IATA):NA Additional Hazard Class (IATA):NA Packaging Group (IATA):NA UN ID Number (IATA):NA SECTION 15: Regulatory Information TSCA:Not listed in the TSCA inventory SARA (Title 313):Title compound not listed Second Ingredient:none SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

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。

安全

• 危害码 (欧洲): Xn
• 海关编码: 2933990090

合成路线

862095-78-1 149-73-5 ~% 828914-68-7

文献：Ueng, Shau-Hua; Brahmi, Malika Makhlouf; Derat, Etienne; Fensterbank, Louis; Lacote, Emmanuel; Malacria, Max; Curran, Dennis P. Journal of the American Chemical Society, 2008 , vol. 130, # 31 p. 10082 - 10083

616-45-5 100-63-0 77-78-1 149-73-5 ~72% 详细

文献：Kena-diba, Anastasie; Noll, Claudia; Richter, Michael; Gieseler, Marc Timo; Kalesse, Markus Angewandte Chemie - International Edition, 2010 , vol. 49, # 45 p. 8367 - 8369

上下游产品

上游产品  4
149-73-5 616-45-5 100-63-0 77-78-1
下游产品  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%