CAS 15988-11-1|4-phenyl-1,2,4-triazolidine-3,5-dione|4-phenyl-1,2,4-triazolidine-3,5-dione|4-Phenylurazole 98%|4-苯基-1,2,4-三唑烷-3,5-二酮|4-Phenylurazole|4-Phenyl-1,2,4-triazolidine-3,5-dione|4-苯...

基本信息

化学结构

分子式

C₈H₇N₃O₂

分子量

177.16008

精确质量

177.05382648

电荷

InChI

InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)

InChIKey

GOSUFRDROXZXLN-UHFFFAOYSA-N

Canonic Smiles

O=c1[nH][nH]c(=O)n1c1ccccc1

Isomeric Smiles

n1(c2ccccc2)c(=O)[nH][nH]c1=O

计算属性

JChem

Acid pKa

12.884686

质子受体

质子供体

LogD (pH = 5.5)

0.61370236

LogD (pH = 7.4)

0.6137011

Log P

0.61370236

摩尔折射率

44.4595

极化性

16.87661

极化表面积

61.44

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

4-phenyl-1,2,4-triazolidine-3,5-dione

IUPAC传统名

4-phenyl-1,2,4-triazolidine-3,5-dione

别名

4-Phenylurazole 98%4-苯基-1,2,4-三唑烷-3,5-二酮4-Phenylurazole4-Phenyl-1,2,4-triazolidine-3,5-dione4-苯基脲唑4-Phenyl-1,2,4-triazolidine-3,5-dione

名称和标识

数据登录号

MDL号

CAS号

Beilstein号

PubChem CID

EC号

PubChem SID

数据登录号

化合物性质

产品相关信息

Empirical Formula (Hill Notation)

C8H7N3O2

纯度

98%

98+%

安全信息

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

MSDS下载

下载链接

是

理化性质

207-209 °C(lit.)

206-210°C

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Sigma Aldrich

188956

包装
5, 25 g in glass bottle
Application
Diels-Alder 捕捉剂 4-苯基-1,2,4-三唑啉-3,5-二酮的前体。1,2,3

描述信息

参考文献

PubChem文献

数据源提供

• ?-Diketones form adducts without an added catalyst. These yield 1,2,3-triketones on cleavage.

• 1,2,4-Triazolinediones form charge-transfer complexes with electron-rich aromatics, such as di- or trimethoxybenzenes: J. Org. Chem., 48, 1708 (1983).

• The adducts can be cleaved to the hydrazo-compounds by hydrazine hydrate. Cu(II) oxidation provides a route to azoalkanes: Synthesis, 543 (1981).

• Oxidation gives the aza-dienophile 4-phenyl-1,2,4-triazolinedione which is more reactive in cycloaddition reactions than tetracyanoethylene: J. Chem. Soc. (C), 1905 (1967); Angew. Chem. Int. Ed., 11, 715 (1972); Org. Prep. Proced. Int., 7, 251 (1975). Suitable oxidants include t-butyl hypochlorite: Org. Synth. Coll., 6, 936 (1988), or lead(IV) acetate: J. Org. Chem., 32, 330 (1967). For a further example, see Propargyltriphenylphosphonium bromide, A12753.

• Reacts with enolizable ketones in the presence of TFA to give ɑ-urazyl ketones: J. Org. Chem., 55, 193 (1990), which may be oxidized to ɑ-diketones with t-butyl hypochlorite: J. Org. Chem., 55, 197 (1990):