2,3-dichlorooxanthrene

• ChemBase编号: 167053
• 分子式: C12H6Cl2O2
• 平均质量: 253.08084
• 单一同位素质量: 251.97448479
• SMILES: c1ccc2c(c1)Oc1c(O2)cc(c(c1)Cl)Cl
• Canonical SMILES: Clc1cc2Oc3ccccc3Oc2cc1Cl
• InChI: InChI=1S/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H
• InChIKey: YCIYTXRUZSDMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dichlorooxanthrene
• IUPAC传统名: 2,3-dichlorodibenzo-P-dioxin
• 别名: 2,3-Dichloro-dibenzo[b,e][1,4]dioxin; PCDD 10; 2,3-Dichlorodibenzo-p-dioxin

登记号

• CAS号: 29446-15-9
• PubChem SID: 162261186
• PubChem CID: 34586

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 4.208664
• LogD (pH = 7.4): 4.208664
• Log P: 4.208664
• 摩尔折射率: 62.0912 cm^3
• 极化性: 24.453096 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO (Sparingly); Ether; Tetrahydrofuran
• 外观: Off-White Solid
• 熔点: 156-159°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D434085

PCDD, a significant environmental pollutant. A confirmed human carcinogen, produced as a by-product during the manufacturing of organochlorides.

参考文献

• Jansson, S., et al.: Environ. Sci. Technol., 43, 7032 (2009)
• Iida, T., et al.: Biosci., Biotechnol., Biochem., 73, 822 (2009)