16588-67-3

• 常用中文名：分散红 88
• 常用英文名：3-[ethyl[3-methyl-4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile
• CAS号：16588-67-3
• 分子式：C₂₀H₂₁N₅O₂S₂
• 分子量：427.54300
• 发布时间：2018-03-31 08:00:00
• 更新时间：2024-01-18 17:28:04

名称

• 中文名: 分散红 88
• 英文名: 3-[N-ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
• 中文别名: 分散红88号滤饼; 3-[乙基[3-甲基-4[[6-甲磺酰)-2-苯并噻唑基]偶氮]苯基]氨基]丙腈
• 英文别名: 3-[ethyl(3-methyl-4-{[6-(methylsulfonyl)benzothiazol-2-yl]azo}phenyl)amino]propiononitrile; Propanenitrile,3-(ethyl(3-methyl-4-((6-(methylsulfonyl)-2-benzothiazolyl)azo)phenyl)amino); EINECS 240-646-2; 3-(Ethyl(3-methyl-4-((6-(methylsulfonyl)-2-benzothiazolyl)azo)phenyl)amino)propanenitrile; 3-[ethyl(3-methyl-4-{(e)-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]diazenyl}phenyl)amino]propanenitrile; 3-(Ethyl(3-methyl-4-((6-(methylsulphonyl)benzothiazol-2-yl)azo)phenyl)amino)propiononitrile

物化性质

• 密度: 1.32g/cm3
• 沸点: 695.7ºC at 760mmHg
• 分子式: C₂₀H₂₁N₅O₂S₂
• 分子量: 427.54300
• 闪点: 374.5ºC
• 精确质量: 427.11400
• PSA: 135.40000
• LogP: 6.24438
• 蒸汽压: 3.34E-19mmHg at 25°C
• 折射率: 1.659
• 计算化学:

  1.疏水参数计算参考值（XlogP）:4.3

  2.氢键供体数量:0

  3.氢键受体数量:8

  4.可旋转化学键数量:7

  5.互变异构体数量:无

  6.拓扑分子极性表面积:135

  7.重原子数量:29

  8.表面电荷:0

  9.复杂度:729

  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 : TZ4690000 CHEMICAL NAME : Propanenitrile, 3-(ethyl(3-methyl-4-((6-(methylsulfonyl)-2-benzothiaz olyl)azo)phenyl)amino )- CAS REGISTRY NUMBER : 16588-67-3 LAST UPDATED : 199806 DATA ITEMS CITED : 5 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 400 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - ataxia REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0534338 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1600 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - ataxia REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0534338 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 800 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - ataxia REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0534338 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 800 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - ataxia REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0534338