3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

• ChemBase编号: 41642
• 分子式: C11H5F3N4O2
• 平均质量: 282.1782096
• 单一同位素质量: 282.03646008
• SMILES: n1(nc(c(=O)[nH]c1=O)C#N)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1nn(c2cccc(c2)C(F)(F)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H5F3N4O2/c12-11(13,14)6-2-1-3-7(4-6)18-10(20)16-9(19)8(5-15)17-18/h1-4H,(H,16,19,20)
• InChIKey: PHCMSKKECUPGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• IUPAC传统名: 3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazine-6-carbonitrile
• 别名: 3,5-Dioxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile; 6-Cyano-2,3,4,5-tetrahydro-2-3-(trifluoromethyl)phenyl]-1,2,4-triazin-3,5-dione; 3,5-Dioxo-2,3,4,5-tetrahydro-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile 97%

登记号

• MDL号: MFCD00274940
• PubChem SID: 162046405
• PubChem CID: 2774299

理论计算性质

• Acid pKa: 2.5213046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17388175
• LogD (pH = 7.4): 0.13657363
• Log P: 2.0790205
• 摩尔折射率: 59.9338 cm^3
• 极化性: 21.430635 Å^3
• 极化表面积: 85.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 173 - 175 °C; 173-175°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%