2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

• ChemBase编号: 797543
• 分子式: C18H14FIS
• 平均质量: 408.2716332
• 单一同位素质量: 407.98449767
• SMILES: s1c(ccc1Cc1c(ccc(c1)I)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(s1)Cc1cc(I)ccc1C
• InChI: InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3
• InChIKey: MGXZKAYHSITHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
• IUPAC传统名: 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
• 别名: 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

登记号

• CAS号: 898566-17-1

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.2069206
• LogD (pH = 7.4): 7.2069206
• Log P: 7.2069206
• 摩尔折射率: 96.3795 cm^3
• 极化性: 37.668922 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%