4-(4-hydroxyphenoxy)-3,5-diiodobenzaldehyde

• ChemBase编号: 167904
• 分子式: C13H8I2O3
• 平均质量: 466.00976
• 单一同位素质量: 465.85629012
• SMILES: c1(ccc(cc1)Oc1c(cc(cc1I)C=O)I)O
• Canonical SMILES: O=Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O
• InChI: InChI=1S/C13H8I2O3/c14-11-5-8(7-16)6-12(15)13(11)18-10-3-1-9(17)2-4-10/h1-7,17H
• InChIKey: APQONMRPJGSIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxyphenoxy)-3,5-diiodobenzaldehyde
• IUPAC传统名: 4-(4-hydroxyphenoxy)-3,5-diiodobenzaldehyde
• 别名: 4-(4-Hydroxyphenoxy)-3,5-diiodo-benzaldehyde; 3,5-Diiodo Thyroaldehyde

登记号

• CAS号: 2828-49-1
• PubChem SID: 162262037
• PubChem CID: 71316283

理论计算性质

• Acid pKa: 9.669253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7403297
• LogD (pH = 7.4): 4.738042
• Log P: 4.740359
• 摩尔折射率: 87.5887 cm^3
• 极化性: 33.719975 Å^3
• 极化表面积: 46.53 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

• 溶解度: Methanol
• 外观: Brown Powder

详细说明

Toronto Research Chemicals - D455130

3,5,3',5'-Tetraiodo Thyroaldehyde (T293135) derivative.