1,4-dibromo-2,5-bis(2-chloroethoxy)benzene

• ChemBase编号: 162241
• 分子式: C10H10Br2Cl2O2
• 平均质量: 392.8992
• 单一同位素质量: 389.84245892
• SMILES: c1(c(cc(c(c1)OCCCl)Br)OCCCl)Br
• Canonical SMILES: ClCCOc1cc(Br)c(cc1Br)OCCCl
• InChI: InChI=1S/C10H10Br2Cl2O2/c11-7-6-10(16-4-2-14)8(12)5-9(7)15-3-1-13/h5-6H,1-4H2
• InChIKey: IGJLUNFUSYBNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dibromo-2,5-bis(2-chloroethoxy)benzene
• IUPAC传统名: 1,4-dibromo-2,5-bis(2-chloroethoxy)benzene
• 别名: 1,4-Dibromo-2,5-bis(2-chloroethoxy)benzene; 1,4-Bis(2-chloroethoxy)-2,5-dibromobenzene

登记号

• CAS号: 178557-12-5
• PubChem SID: 162256376
• PubChem CID: 5207322

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5243883
• LogD (pH = 7.4): 4.5243883
• Log P: 4.5243883
• 摩尔折射率: 72.9166 cm^3
• 极化性: 28.79181 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B418675

Reagent used in the preparation of potent 5-HT2 receptor agonists.

参考文献

• Chambers, J., et al.: J. Med. Chem., 44, 1003 (2001)