2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol

• ChemBase编号: 251190
• 分子式: C20H24Br2O2
• 平均质量: 456.21136
• 单一同位素质量: 454.01430401
• SMILES: c1(c(c(cc(c2cc(c(c(c2)Br)O)C(C)(C)C)c1)Br)O)C(C)(C)C
• Canonical SMILES: Brc1cc(cc(c1O)C(C)(C)C)c1cc(Br)c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C20H24Br2O2/c1-19(2,3)13-7-11(9-15(21)17(13)23)12-8-14(20(4,5)6)18(24)16(22)10-12/h7-10,23-24H,1-6H3
• InChIKey: VDYANGBPOVDLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
• IUPAC传统名: 2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
• 别名: 3,3'-dibromo-5,5'-di-tert-butyl-1,1'-biphenyl-4,4'-diol

登记号

• MDL号: MFCD00546819
• PubChem SID: 164307100
• PubChem CID: 2129750

理论计算性质

• Acid pKa: 8.417201
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 7.6404366
• LogD (pH = 7.4): 7.6006126
• Log P: 7.6409583
• 摩尔折射率: 107.7334 cm^3
• 极化性: 42.495296 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 116 - 119°C
• 疏水性(logP): 7.92

产品相关信息

• 纯度: 95%