3,6-dibromo-2-methoxyaniline

• ChemBase编号: 166949
• 分子式: C7H7Br2NO
• 平均质量: 280.94458
• 单一同位素质量: 278.88943785
• SMILES: c1c(c(c(c(c1)Br)OC)N)Br
• Canonical SMILES: COc1c(Br)ccc(c1N)Br
• InChI: InChI=1S/C7H7Br2NO/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3H,10H2,1H3
• InChIKey: AZROVDZHJROAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dibromo-2-methoxyaniline
• IUPAC传统名: 3,6-dibromo-2-methoxyaniline
• 别名: 3,6-dibromo-2-methoxybenzenamine; 3,6-Dibromo-2-methoxyaniline; 3,6-Dibromo-o-anisidine

登记号

• PubChem SID: 162261082
• PubChem CID: 71315934

理论计算性质

• Acid pKa: 18.965801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.523568
• LogD (pH = 7.4): 2.5241466
• Log P: 2.524154
• 摩尔折射率: 52.4672 cm^3
• 极化性: 19.926502 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D422960

3,6-Dibromo-o-anisidine is a dibrominated derivative of 2-Anisidine, a very toxic agent.