4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile

• ChemBase编号: 61875
• 分子式: C15H10F3IN2O4
• 平均质量: 466.1505796
• 单一同位素质量: 465.96373947
• SMILES: C1(=CNc2cc(C(F)(F)F)c(C#N)cc2I)C(=O)OC(OC1=O)(C)C
• Canonical SMILES: N#Cc1cc(I)c(cc1C(F)(F)F)NC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C15H10F3IN2O4/c1-14(2)24-12(22)8(13(23)25-14)6-21-11-4-9(15(16,17)18)7(5-20)3-10(11)19/h3-4,6,21H,1-2H3
• InChIKey: ZWKORYYKIIVOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile
• IUPAC传统名: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile
• 别名: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile; 4-{[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-amino}-5-iodo-2-(trifluoromethyl)benzonitrile

登记号

• MDL号: MFCD20921595
• PubChem SID: 162027614
• PubChem CID: 66545204

理论计算性质

• Acid pKa: 10.976254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.801594
• LogD (pH = 7.4): 3.8014858
• Log P: 3.8015954
• 摩尔折射率: 90.6345 cm^3
• 极化性: 33.601604 Å^3
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 225 - 226 dec °C; 225-226°C(dec)

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%