31904-34-4

• 常用中文名：α-(N,N-二甲基氨基)乙基二茂铁
• 常用英文名：alpha-(N,N-Dimethylamino)ethylferrocene
• CAS号：31904-34-4
• 分子式：C₁₄H₁₉FeN
• 分子量：257.15200
• 相关类别： 有机原料 有机金属类化合物 有机铁
• 发布时间：2018-12-24 13:12:23
• 更新时间：2024-01-09 19:07:33

名称

• 中文名: (±)-N,N-二甲基-1-二茂铁基乙胺
• 英文名: (+)-N,N-Dimethyl-1-ferrocenylethylamine
• 中文别名: N,N-二甲基-1-二茂铁乙胺; ALPHA-(N,N-二甲基氨基)乙基二茂铁; (+/-)-N,N-二甲基-1-二茂铁基乙胺; α-(N,N-二甲氨基)乙基二茂铁; [1-(二甲基氨基)乙基]二茂铁
• 英文别名: EINECS 250-862-9; α-(N,N-Dimethylamino)ethylferrocene; N,N-Dimethyl-1-ferrocenylethylamine; (+/-)-N,N-DIMETHYL-1-FERROCENYLETHYLAMINE; MFCD01074444

物化性质

• 密度: 1.222
• 沸点: 120-121°C 0,7mm
• 分子式: C₁₄H₁₉FeN
• 分子量: 257.15200
• 闪点: >110°C
• 精确质量: 257.08700
• PSA: 3.24000
• LogP: 2.36080
• 外观性状: liquid | orange
• 折射率: n20/D 1.587
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应

• 水溶解性: Not miscible or difficult to mix in water.
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:3

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积3.2

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:105

  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:1

  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:3

• 更多:

  1. 性状：未确定

  2. 密度（g/mL,20℃）：1.222

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,0.09KPa）：120-121

  7. 折射率：n20/D 1.587

  8. 闪点（ºC）：>110

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

Section 1: Product Identification Chemical Name:alpha-(N,N-Dimethylamino)ethylferrocene, 98% CAS Registry Number:31904-34-4 Formula:(C5H5)Fe(C5H4CH(CH3)N(CH3)2) EINECS Number:None Chemical Family:metallocene Synonym:bis-alpha-(N,N-Dimethylamino)ethylcyclopentadienyl iron Section 2: Composition and Information on Ingredients IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL) Title Compound31904-34-4100%no datano data Section 3: Hazards Identification Emergency Overview:Irritating to skin, eyes and respiratory tract. Primary Routes of Exposure:Ingestion, inhalation of dust. Eyes and skin. Eye Contact:Causes moderate irritation of the eyes. Skin Contact:Causes slight to moderate irritation of the skin. Inhalation:Irritating to the nose, mucous membranes and respiratory tract. Ingestion:No specific information on the physiological effects of ingestion. Acute Health Affects:Irritating to skin, eyes and respiratory tract. The toxicological properties of this compound have not been thoroughly investigated. Unrecognized hazards Chronic Health Affects: may be present. 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:not applicable Autoignition Temperature:none Explosion Limits:none Extinguishing Medium:carbon dioxide, foam or dry powder 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 Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and Spill and Leak Procedures: swept up. SECTION 7: Handling and Storage Handling and Storage:Store in a cool, dry area away from heat and direct sunlight. 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:If possible, 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:If possible, handle the material in an efficient fume hood. Additional Protection:No additional protection required. SECTION 9: Physical and Chemical Properties Color and Form:orange liq. Molecular Weight:257.16 Melting Point:no data Boiling Point:110°C/0.45mm 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:Oxidizing agents and halogens Decomposition Products:carbon dioxide, carbon monoxide, nitrogen oxides, organic fumes, and iron oxide 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: 若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R36/38
• 安全声明 (欧洲): S26-S36

合成路线

16940-66-2 1085568-96-2 ~88% 31904-34-4

文献：Gokel, G.; Hoffmann, P.; Klusacek, H.; Marquarding, D.; Ruch, E.; Ugi, I. Angewandte Chemie, International Edition in English, 1970 , vol. 9, p. 64 - 65 Full Text Show Details Gokel, G.; Hoffmann, P.; Klusacek, H.; Marquarding, D.; Ruch, E.; Ugi, I. Angewandte Chemie, 1970 , vol. 82, p. 77 - 78 Full Text Show Details Gmelin Handbook: Fe: Org.Verb.A4, 5.1.4.1.3.3, page 52 - 55

102-54-5 75-07-0 124-40-3 ~53% 31904-34-4

文献：Gmelin Handbook: Fe: Org.Verb.A4, 5.1.4.1.3.3, page 52 - 55

1277-49-2 124-40-3 ~% 31904-34-4

文献：Butler, Ian R.; Cullen, William R. Canadian Journal of Chemistry, 1983 , vol. 61, p. 2354 - 2358

102-54-5 124-40-3 123-63-7 ~60% 31904-34-4

文献：Gmelin Handbook: Fe: Org.Verb.A4, 5.1.4.1.3.3, page 52 - 55

1085568-96-2 ~% 31904-34-4

文献：Angewandte Chemie, International Edition in English, , vol. 9, p. 64 - 65 Angewandte Chemie, , vol. 82, p. 77 - 78 Fe: Org.Verb.A4, 5.1.4.1.1.2, page 10 - 22

1277-49-2 51-80-9 ~% 31904-34-4

文献：Dixneuf, P.; Dabard, R. Bulletin de la Societe Chimique de France, 1972 , p. 2838 - 2847 Full Text Show Details Gmelin Handbook: Fe: Org.Verb.A4, 5.1.4.1.3.3, page 52 - 55

1277-49-2 ~% 31904-34-4 1271-51-8

文献：Bulletin de la Societe Chimique de France, , p. 2838 - 2847 Fe: Org.Verb.A4, 5.1.4.1.3.3, page 52 - 55

上下游产品

上游产品  8
16940-66-2 1085568-96-2 102-54-5 75-07-0
124-40-3 1277-49-2 123-63-7 51-80-9
下游产品  1
1271-51-8