5694-65-5

• 常用中文名：二氰苯乙烯酮乙烯缩醛
• 常用英文名：Propanedinitrile,2-(1,3-dioxolan-2-ylidene)-
• CAS号：5694-65-5
• 分子式：C₆H₄N₂O₂
• 分子量：136.10800
• 发布时间：2018-02-18 08:00:00
• 更新时间：2024-01-02 09:45:52

名称

• 中文名: 二氰苯乙烯酮乙烯缩醛
• 英文名: 2-(1,3-dioxolan-2-ylidene)propanedinitrile
• 英文别名: dicyanketene ethyleneacetal; 2-dicyanomethylene-1,3-dioxolane; 2-(1,3-dioxolan-2-ylidene)malonitrile; Dicyanoketene ethylene acetal; 1,3-DIOXOLANE,2-DICYANOMETHYLENE; [1,3]dioxolan-2-ylidene-malononitrile; [1,3]Dioxolan-2-yliden-malononitril; 2-Dicyanmethylen-1,3-dioxolan; 2-(1,3-dioxolan-2-ylidene)malononitrile; 1,2-dicyanomethylene

物化性质

• 密度: 1.368g/cm3
• 沸点: 179.3ºC at 760mmHg
• 分子式: C₆H₄N₂O₂
• 分子量: 136.10800
• 闪点: 69.1ºC
• 精确质量: 136.02700
• PSA: 66.04000
• LogP: 0.29196
• 折射率: 1.522
• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.1

  2.氢键供体数量:0

  3.氢键受体数量:4

  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66

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:236

  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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : JH7410000 CHEMICAL NAME : 1,3-Dioxolane, 2-dicyanomethylene- CAS REGISTRY NUMBER : 5694-65-5 LAST UPDATED : 199712 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C6-H4-N2-O2 MOLECULAR WEIGHT : 136.12 WISWESSER LINE NOTATION : T5OYOTJ BUYCN&CN 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 : 180 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#03501

合成路线

107-21-1 670-54-2 ~% 5694-65-5

文献：Middleton; Engelhardt Journal of the American Chemical Society, 1958 , vol. 80, p. 2788,2793 Full Text Show Details Dickinson; Melby Org, Synth. Coll. Vol., 1963 , vol. IV, p. 276

627-11-2 109-77-3 ~% 5694-65-5

文献：Neidlein, Richard; Kikelj, Daniel Synthesis, 1988 , # 12 p. 981 - 983

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