38942-51-7

• 常用中文名：5-苯基-4-甲基-4氢-3-羟基-1,2,4-三唑
• 常用英文名：4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione
• CAS号：38942-51-7
• 分子式：C₉H₉N₃S
• 分子量：191.25300
• 发布时间：2018-12-25 11:23:56
• 更新时间：2024-01-29 10:34:47

名称

• 中文名: 5-苯基-4-甲基-4氢-3-羟基-1,2,4-三唑
• 英文名: 4-methyl-3-phenyl-1H-1,2,4-triazole-5-thione
• 英文别名: 4-methyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione; 4H-1,2,4-Triazole-3-thiol,4-methyl-5-phenyl; 2,4-Dihydro-4-methyl-5-phenyl-3H-1,2,4-triazole-3-thione; ENT 25,558-X; 5-phenyl-4-methyl-3H-1,2,4-triazole-3-thione; 5-phenyl-4-methyl-1,2,4-triazoline-3-thione; 4-methyl-5-phenyl-1,2,4-triazole-3-thiol

物化性质

• 密度: 1.28g/cm3
• 沸点: 270.1ºC at 760mmHg
• 分子式: C₉H₉N₃S
• 分子量: 191.25300
• 闪点: 117.1ºC
• 精确质量: 191.05200
• PSA: 65.70000
• LogP: 2.14470
• 折射率: 1.68
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.6

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:2

  6.拓扑分子极性表面积:59.7

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:243

  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 : XZ5350000 CHEMICAL NAME : 4H-1,2,4-Triazole-3-thiol, 4-methyl-5-phenyl- CAS REGISTRY NUMBER : 38942-51-7 LAST UPDATED : 199509 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C9-H9-N3-S MOLECULAR WEIGHT : 191.27 WISWESSER LINE NOTATION : T5NN DNJ CSH D1 ER HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 3 gm/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : ARSIM* Agricultural Research Service, USDA Information Memorandum. (Beltsville, MD 20705) Volume(issue)/page/year: 20,10,1966 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >800 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 31,1253,1988

安全

• 海关编码: 2933990090

合成路线

58064-65-6 ~87% 38942-51-7

文献：Samanta, Sanjay; Lim, Ting Liang; Lam, Yulin ChemMedChem, 2013 , vol. 8, # 6 p. 994 - 1001

58064-65-6 144-55-8 ~% 38942-51-7

文献：Merrell Dow Pharmaceuticals Inc. Patent: US5143933 A1, 1992 ;

2613-12-9 ~72% 38942-51-7

文献：Milcent, Rene; Nguyen, Thu-Huong Journal of Heterocyclic Chemistry, 1986 , vol. 23, # 3 p. 881 - 883

613-94-5 ~% 38942-51-7

文献：Samanta, Sanjay; Lim, Ting Liang; Lam, Yulin ChemMedChem, 2013 , vol. 8, # 6 p. 994 - 1001

98-88-4 ~% 38942-51-7

文献：Hoggarth Journal of the Chemical Society, 1949 , p. 1163,1167 Journal of the Chemical Society, 1950 , p. 1579,1581

613-94-5 556-61-6 ~78% 38942-51-7

文献：Rostamizadeh, Shahnaz; Mollahoseini, Kambiz; Moghadasi, Samar Phosphorus, Sulfur and Silicon and the Related Elements, 2006 , vol. 181, # 8 p. 1839 - 1845

65-85-0 ~% 38942-51-7

文献：Samanta, Sanjay; Lim, Ting Liang; Lam, Yulin ChemMedChem, 2013 , vol. 8, # 6 p. 994 - 1001

93-58-3 ~% 38942-51-7

文献：Samanta, Sanjay; Lim, Ting Liang; Lam, Yulin ChemMedChem, 2013 , vol. 8, # 6 p. 994 - 1001

上下游产品

上游产品  8
58064-65-6 144-55-8 2613-12-9 613-94-5
98-88-4 556-61-6 65-85-0 93-58-3
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25812-76-4 116850-44-3

海关

海关编码	2933990090
中文概述	2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%