1-(3-chloropropyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane

• ChemBase编号: 151822
• 分子式: C31H69ClO12Si8
• 平均质量: 894.00936
• 单一同位素质量: 892.26316758
• SMILES: CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCCl
• Canonical SMILES: ClCCC[Si]12O[Si]3(CC(C)C)O[Si]4(O[Si](O2)(CC(C)C)O[Si]2(O[Si](O1)(CC(C)C)O[Si](O3)(CC(C)C)O[Si](O4)(O2)CC(C)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C31H69ClO12Si8/c1-25(2)18-46-33-45(17-15-16-32)34-47(19-26(3)4)38-49(36-46,21-28(7)8)42-52(24-31(13)14)43-50(37-46,22-29(9)10)39-48(35-45,20-27(5)6)41-51(40-47,44-52)23-30(11)12/h25-31H,15-24H2,1-14H3
• InChIKey: XVYCGZTZIHTXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropropyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• IUPAC传统名: 1-(3-chloropropyl)-3,5,7,9,11,13,15-heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxane
• 别名: 1-氯丙基-3,5,7,9,11,13,15-异丁基五环[9.5.1.13,9.15,15.17,13]八硅氧烷; PSS-氯丙基-异丁基取代; 氯丙基异丁基-PSS; PSS-氯丙基-七异丁基取代; 1-Chloropropyl-3,5,7,9,11,13,15-isobutylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Chloropropylisobutyl-PSS; PSS-Chloropropyl-isobutyl substituted; PSS-Chloropropyl-Heptaisobutyl substituted

登记号

• CAS号: 480438-84-4
• MDL号: MFCD03427223
• PubChem SID: 162245968
• PubChem CID: 4109018

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 12.7178
• LogD (pH = 7.4): 12.7178
• Log P: 12.7178
• 摩尔折射率: 170.2133 cm^3
• 极化性: 88.09306 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: acetonitrile: insoluble; chloroform: soluble; methanol: insoluble; THF: soluble
• 熔点: 214-219 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C31H69ClO12Si8

详细说明

Sigma Aldrich - 560332

包装
5 g in glass bottle