2-(4-fluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

• ChemBase编号: 41644
• 分子式: C10H5FN4O2
• 平均质量: 232.1707032
• 单一同位素质量: 232.03965364
• SMILES: n1n(c(=O)[nH]c(=O)c1C#N)c1ccc(cc1)F
• Canonical SMILES: N#Cc1nn(c2ccc(cc2)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H5FN4O2/c11-6-1-3-7(4-2-6)15-10(17)13-9(16)8(5-12)14-15/h1-4H,(H,13,16,17)
• InChIKey: ISWRTNVTUXQOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• IUPAC传统名: 2-(4-fluorophenyl)-3,5-dioxo-4H-1,2,4-triazine-6-carbonitrile
• 别名: 2-(4-Fluorophenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile; 6-Cyano-3,5-dioxo-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,2,4-triazine; 3,5-Dioxo-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile 97%

登记号

• MDL号: MFCD00794272
• PubChem SID: 162046407
• PubChem CID: 2774699

理论计算性质

• Acid pKa: 3.0216315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48943126
• LogD (pH = 7.4): -0.597498
• Log P: 1.3438741
• 摩尔折射率: 54.1765 cm^3
• 极化性: 19.813955 Å^3
• 极化表面积: 85.56 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

• 熔点: 242 - 244 °C; 242-244°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%