2,6-dibromo-4-[N-(2,4,6-trimethylphenyl)carboximidoyl]phenol

• ChemBase编号: 84083
• 分子式: C16H15Br2NO
• 平均质量: 397.1044
• 单一同位素质量: 394.95203811
• SMILES: N(=C\c1cc(c(c(c1)Br)O)Br)/c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)/N=C/c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C16H15Br2NO/c1-9-4-10(2)15(11(3)5-9)19-8-12-6-13(17)16(20)14(18)7-12/h4-8,20H,1-3H3
• InChIKey: ZVVPXFJLJMYWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dibromo-4-[N-(2,4,6-trimethylphenyl)carboximidoyl]phenol
• IUPAC传统名: 2,6-dibromo-4-[N-(2,4,6-trimethylphenyl)carboximidoyl]phenol
• 别名: 2,6-dibromo-4-[(mesitylimino)methyl]phenol

登记号

• MDL号: MFCD01935647
• PubChem SID: 162071199
• PubChem CID: 5709457

理论计算性质

• Acid pKa: 6.4759293
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.577742
• LogD (pH = 7.4): 5.677314
• Log P: 6.621711
• 摩尔折射率: 93.7377 cm^3
• 极化性: 33.951645 Å^3
• 极化表面积: 32.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false