methyl 2,4-dibromobenzoate

• ChemBase编号: 65812
• 分子式: C8H6Br2O2
• 平均质量: 293.94004
• 单一同位素质量: 291.87345343
• SMILES: c1(ccc(c(c1)Br)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1ccc(cc1Br)Br
• InChI: InChI=1S/C8H6Br2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
• InChIKey: SBKBVWPHNYFFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,4-dibromobenzoate
• IUPAC传统名: methyl 2,4-dibromobenzoate
• 别名: Methyl 2,4-dibromobenzoate; Methyl 2,4-Dibromobenzoate; 2,4-Dibromobenzoic Acid Methyl Ester

登记号

• CAS号: 54335-33-0
• MDL号: MFCD09954350
• PubChem SID: 162031551
• PubChem CID: 22572357

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.514228
• LogD (pH = 7.4): 3.514228
• Log P: 3.514228
• 摩尔折射率: 53.3289 cm^3
• 极化性: 20.721567 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - D424500

2,4-Dibromobenzoic Acid Methyl Ester is sued in the preparation of compounds with immunosuppressive inhibitory activity and antitumor activity.

参考文献

• Lv, P.-C. et al.: Eur. J. Med. Chem., 46, 393 (2010)