4-phenyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione

• ChemBase编号: 125453
• 分子式: C8H5N3O2
• 平均质量: 175.1442
• 单一同位素质量: 175.03817642
• SMILES: c1ccc(cc1)N1C(=O)N=NC1=O
• Canonical SMILES: O=C1N=NC(=O)N1c1ccccc1
• InChI: InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H
• InChIKey: ISULLEUFOQSBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-4,5-dihydro-3H-1,2,4-triazole-3,5-dione
• IUPAC传统名: 4-phenyl-1,2,4-triazole-3,5-dione
• 别名: 4-苯基-3H-1,2,4-三唑-3,5(4H)-二酮; 4-苯基-1,2,4-三唑啉-3,5-二酮; PTAD; 4-Phenyl-1,2,4-triazole-3,5-dione; 4-Phenyl-3H-1,2,4-triazole-3,5(4H)-dione; 4-Phenyl-1,2,4-triazoline-3,5-dione; 4-Phenyl-Δ1-1,2,4-triazoline-3,5-dione; 4-Phenyl-3,5-Dioxotriazole; 4-Phenyldehydrourazole; Azodicarboxylic Acid N-Phenylimide; N-Phenylazodicarboximide; N-Phenylazodicarboxylic Imide; N-Phenyltriazolinedione; NSC 150362; 4-Phenyl-1,2,3-triazoline-3,5-dione

登记号

• CAS号: 4233-33-4
• EC号: 224-191-7
• MDL号: MFCD00003148
• Beilstein号: 141548
• PubChem SID: 162219803; 24856961; 24887423
• PubChem CID: 77913
• Chemspider ID: 70304
• 维基百科标题: 4-Phenyl-1,2,4-triazole-3,5-dione

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0545413
• LogD (pH = 7.4): 1.0545413
• Log P: 1.0545413
• 摩尔折射率: 42.8595 cm^3
• 极化性: 16.310202 Å^3
• 极化表面积: 62.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: red solid; Red Solid
• 熔点: >300°C (dec.); 165°C; 165-170 °C (dec.)(lit.)

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (N); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C8H5N3O2

详细说明

Sigma Aldrich - 280992

Application
用于将硫醇氧化成二硫化物的高效选择性试剂。1通过烯丙基硅烷类化合物作用下的 [3+2] 环加成反应合成脲唑。2
包装
1, 5 g in glass bottle

Sigma Aldrich - 79225

Application
已知最活泼的亲二烯体

Toronto Research Chemicals - P337380

Azodicarbonyl reagent used in the methods for determining levels of 1,25 dihydroxyvitamin d2 and d3 in biological and food samples and dietary supplements.

参考文献

• Aranov, P. K. et al.: Anal. Bioanal. Chem., 391, 1917 ( 2008),