1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene

• ChemBase编号: 165508
• 分子式: C14H4Cl12O
• 平均质量: 613.61696
• 单一同位素质量: 607.65244691
• SMILES: C12C(OC3C1C1(C(=C(C3(C1(Cl)Cl)Cl)Cl)Cl)Cl)C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C2(C(C1(Cl)C1C2C2C(O1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H
• InChIKey: CDBKZZACXQLFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.1^4,^7.0^2,^1^0.0^3,^8]pentadeca-5,12-diene
• IUPAC传统名: 1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-oxapentacyclo[9.2.1.1^4,^7.0^2,^1^0.0^3,^8]pentadeca-5,12-diene
• 别名: 1,2,3,4,6,7,8,9,10,10,11,11-Dodecachloro-1,4,4a,5a,6,9,9a,9b-octahydro-1,4:6,9-dimethanodibenzofuran; Dechlorane 602

登记号

• CAS号: 31107-44-5
• PubChem SID: 162259641
• PubChem CID: 35733

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.0122676
• LogD (pH = 7.4): 7.0122676
• Log P: 7.0122676
• 摩尔折射率: 116.1607 cm^3
• 极化性: 46.147095 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform (Sparingly)
• 外观: White Solid
• 熔点: 296-298°C

安全信息

• 保存条件: Amber Vial, Refrigerator

详细说明

Toronto Research Chemicals - D226200

A chlorinated polycyclic compound as antioxidant having prolonged thermal stability. Dechloranes and Mirex were accumulated in juvenile Atlantic salmon from the water and food.

参考文献

• Thielen, D.R.,et al.: J. Chromatog. Sci., 25, 12 (1987)