740816-14-2

• 常用中文名：(5aS,10bR)-5a,10b-二氢-2-(2,3,4,5,6-五氟苯基)-4H,6H-茚并[2,1-b][1,2,4]三唑[4,3-d][1,4]噁嗪四氟硼酸盐
• 常用英文名：(5AS, 10BR)-(-)-5A,10B-DIHYDRO-2-(PENTAFLUOROPHENYL)-4H,6H-INDENO[2,1-B][1,2,4]TRIZOLO[4,3-D][1,4]OXAZINIUM TETRAFLUOROBORATE
• CAS号：740816-14-2
• 分子式：C₁₈H₁₁BF₉N₃O
• 分子量：467.09600
• 发布时间：2018-10-19 22:02:12
• 更新时间：2024-01-03 15:52:15

名称

• 中文名: (5AS,10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪
• 英文名: 2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate
• 英文别名: Rovis triazolium catalyst; MFCD08459334

物化性质

• 熔点: 235ºC (dec.)
• 分子式: C₁₈H₁₁BF₉N₃O
• 分子量: 467.09600
• 精确质量: 467.08500
• PSA: 30.93000
• LogP: 4.19960
• 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）：无可用

  2、 氢键供体数量：0

  3、 氢键受体数量：12

  4、 可旋转化学键数量：1

  5、 拓扑分子极性表面积（TPSA）：30.9

  6、 重原子数量：32

  7、 表面电荷：0

  8、 复杂度：576

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：2

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：2

• 更多:

  1. 性状：固体

  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）：235

  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 (5aS,10bR)-(-)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]trizolo[4,3-d][1,4]oxazinium Chemical Name: tetrafluoroborate, min. 98% CAS Registry Number:740816-14-2 Formula:[C18H11F5N3O]+BF4- EINECS Number:none Chemical Family:organic amine salt 2-Pentafluorophenyl-2,5a,6,10b-tetrahydro-4H-5-oxa-2,3-diaza-10c-azonia-cyclopenta[c]fluorene;tetrafluorobo Synonym: rate Section 2: Composition and Information on Ingredients IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL) Title compound740816-14-2100%2.5mg/m3 (as F)2.5mg/m3 (as F) Section 3: Hazards Identification Emergency Overview:Irritating to skin, eyes and respiratory tract. Primary Routes of Exposure:Ingestion, inhalation, skin, eyes Eye Contact:Dust causes irritation to eyes Skin Contact:Causes irritation to skin Inhalation:Dust is irritating to the nose, mucous membranes and respiratory tract. Ingestion:No information available on the physiological effects of ingestion. May be harmful if swallowed. Acute Health Affects:Irritating to skin, eyes and respiratory tract. Product contains fluorine which, under certain conditions of use, decomposition or metabolism, may generate Chronic Health Affects:fluoride ion causing nausea, vomiting, labored breathing, hypocalcaemia, deterioration of bone and tooth structure and kidney and liver damage. 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:no data Autoignition Temperature:no data Explosion Limits:no data 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:light brown powder Molecular Weight:467.1 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 Hazardous Polymerization:no hazardous polymerization Conditions to Avoid:none Incompatibility:strong oxidizing agents Decomposition Products:carbon dioxide, carbon monoxide, organic fumes, borates and fluorinated by-products 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): Xi
• 风险声明 (欧洲): 36/37/38
• 安全声明 (欧洲): 26-36

合成路线

4441-15-0 122-51-0 108-90-7 828-73-9 ~69% 详细

文献：COLORADO STATE UNIVERSITY RESEARCH FOUNDATION Patent: US2011/224431 A1, 2011 ; Location in patent: Page/Page column 7 ;

862095-79-2 420-37-1 122-51-0 828-73-9 ~% 详细

文献：Vora, Harit U.; Lathrop, Stephen P.; Reynolds, Nathan T.; Kerr, Mark S.; De Alaniz, Javier Read; Rovis, Tomislav; Chennamadhavuni, Spandan; Davies, Huw M. L. Organic Syntheses, 2010 , vol. 87, p. 350 - 361

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