126-50-1

• 常用中文名：Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)-
• 常用英文名：Heptanedinitrile,4-acetyl-4-(2-cyanoethyl)-
• CAS号：126-50-1
• 分子式：C₁₂H₁₅N₃O
• 分子量：217.26700
• 发布时间：2017-10-26 22:25:56
• 更新时间：2024-01-12 14:59:30

名称

• 英文名: 4-acetyl-4-(2-cyanoethyl)heptanedinitrile
• 英文别名: 1,1,1-Tris-cyanoethylacetone; USAF B-122; EINECS 204-787-3

物化性质

• 密度: 1.065g/cm3
• 沸点: 500.7ºC at 760mmHg
• 分子式: C₁₂H₁₅N₃O
• 分子量: 217.26700
• 闪点: 256.6ºC
• 精确质量: 217.12200
• PSA: 88.44000
• LogP: 2.47314
• 蒸汽压: 3.7E-10mmHg at 25°C
• 折射率: 1.474
• 分子结构:

  1、 摩尔折射率：57.37

  2、 摩尔体积（cm³/mol）：203.9

  3、 等张比容（90.2K）：534.6

  4、 表面张力（dyne/cm）：47.2

  5、 极化率（10-24cm3）：22.74

• 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:7

  5.互变异构体数量:2

  6.拓扑分子极性表面积88.4

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:334

  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 : MI9050000 CHEMICAL NAME : 1,7-Heptanedinitrile, 4-acetyl-4-(2-cyanoethyl)- CAS REGISTRY NUMBER : 126-50-1 BEILSTEIN REFERENCE NO. : 1782506 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C12-H15-N3-O MOLECULAR WEIGHT : 217.30 WISWESSER LINE NOTATION : NC2XV1&2CN&2CN HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD - Lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. (Washington, DC) Volume(issue)/page/year: 5,29,1953 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

安全

• 海关编码: 2926909090

合成路线

107-13-1 67-64-1 ~% 126-50-1

文献：Bayer Angewandte Chemie, 1949 , vol. 61, p. 234 Anm.131 Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2329433 , 1941 ; Full Text Show Details Bruson; Riener Journal of the American Chemical Society, 1942 , vol. 64, p. 2857 Journal of the American Chemical Society, 1943 , vol. 65, p. 21 Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2329433 , 1941 ;

107-13-1 67-64-1 75-65-0 ~% 126-50-1

文献：Resinous Prod. and Chem. Co. Patent: US2329433 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2311183 , 1942 ; Full Text Show Details Resinous Prod. and Chem. Co Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co Patent: US2394962 , 1943 ;

100-85-6 107-13-1 67-64-1 ~% 126-50-1

文献：Bayer Angewandte Chemie, 1949 , vol. 61, p. 234 Anm.131 Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod.and Chem.Co. Patent: US2329433 , 1941 ; Full Text Show Details Bruson; Riener Journal of the American Chemical Society, 1942 , vol. 64, p. 2857 Journal of the American Chemical Society, 1943 , vol. 65, p. 21 Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2386736 , 1941 ; Full Text Show Details Resinous Prod. and Chem. Co. Patent: US2329433 , 1941 ;

107-13-1 67-64-1 ~% 10412-98-3 126-50-1

文献：Du Pont de Nemours and Co. Patent: US2579580 , 1950 ;

上下游产品

上游产品  4
107-13-1 67-64-1 75-65-0 100-85-6
下游产品  2
1607-75-6 5617-46-9

海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%