2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

• ChemBase编号: 84957
• 分子式: C13H10Cl4O4
• 平均质量: 372.0281
• 单一同位素质量: 369.93331952
• SMILES: ClC12C(C3(C4(C1(C1C4C(=O)C3C2C1=O)Cl)Cl)Cl)(OC)OC
• Canonical SMILES: COC1(OC)C2(Cl)C3C4C1(Cl)C1(C2(Cl)C(C3=O)C1C4=O)Cl
• InChI: InChI=1S/C13H10Cl4O4/c1-20-13(21-2)11(16)5-6-8(19)4-3(7(5)18)9(11,14)10(4,15)12(6,13)17/h3-6H,1-2H3
• InChIKey: IXQXXDRHGCNCJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione; 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-8,11-dione
• IUPAC传统名: 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^2,^6.0^3,^1^0.0^5,^9]undecane-8,11-dione; 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-8,11-dione
• 别名: 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]undecane-8,11-dione; 2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.0~2,6~.0~3,10~.0~5,9~]undecane-8,11-dione

登记号

• MDL号: MFCD06796368; MFCD00220291
• PubChem SID: 162072073
• PubChem CID: 422412

理论计算性质

• Acid pKa: 8.933832
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4903233
• LogD (pH = 7.4): 2.478061
• Log P: 2.4904819
• 摩尔折射率: 73.785 cm^3
• 极化性: 30.3579 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 155 - 157°C
• 疏水性(logP): 0.074

产品相关信息

• 纯度: 95%