2,4,6-trichloro-5-iodobenzene-1,3-dicarbonitrile

• ChemBase编号: 171705
• 分子式: C8Cl3IN2
• 平均质量: 357.36247
• 单一同位素质量: 355.81717905
• SMILES: c1(c(c(c(c(c1Cl)C#N)Cl)C#N)Cl)I
• Canonical SMILES: N#Cc1c(Cl)c(C#N)c(c(c1Cl)I)Cl
• InChI: InChI=1S/C8Cl3IN2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
• InChIKey: SCOIXRLRFIABOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trichloro-5-iodobenzene-1,3-dicarbonitrile
• IUPAC传统名: 2,4,6-trichloro-5-iodobenzene-1,3-dicarbonitrile
• 别名: 5-Iodo-2,4,6-trichloro-1,3-benzenedicarbonitrile; 2,4,6-Trichloro-5-iodo-1,3-Benzenedicarbonitrile; 5-Iodo-2,4,6-trichloroisophthalonitrile

登记号

• PubChem SID: 164227615
• PubChem CID: 53434994

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4265165
• LogD (pH = 7.4): 4.4265165
• Log P: 4.4265165
• 摩尔折射率: 65.2781 cm^3
• 极化性: 25.282068 Å^3
• 极化表面积: 47.58 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - I724750

A fungicidal cyanobenzene derivative. A Chlorothalonil derivative.