1,3,5,7,9,11,14-heptacyclopentyl-14-{[dimethyl(3,3,3-trifluoropropyl)silyl]oxy}tricyclo[7.3.3.15,11]heptasiloxane-3,7-diol

• ChemBase编号: 139412
• 分子式: C40H75F3O12Si8
• 平均质量: 1029.6955096
• 单一同位素质量: 1028.33647476
• SMILES: C[Si](C)(CCC(F)(F)F)O[Si]1(O[Si]2(O[Si](O[Si]3(O[Si](O[Si](O1)(O[Si](O3)(O2)C1CCCC1)C1CCCC1)(C1CCCC1)O)C1CCCC1)(C1CCCC1)O)C1CCCC1)C1CCCC1
• Canonical SMILES: FC(CC[Si](O[Si]1(O[Si]2(O[Si](O)(O[Si]3(O[Si](O2)(O[Si](O1)(O[Si](O)(O3)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)(C)C)(F)F
• InChI: InChI=1S/C40H75F3O12Si8/c1-56(2,32-31-40(41,42)43)46-59(35-21-7-8-22-35)51-61(37-25-11-12-26-37)49-57(44,33-17-3-4-18-33)47-60(36-23-9-10-24-36)48-58(45,34-19-5-6-20-34)50-62(52-59,38-27-13-14-28-38)55-63(53-60,54-61)39-29-15-16-30-39/h33-39,44-45H,3-32H2,1-2H3
• InChIKey: HQNWNXRBAADVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5,7,9,11,14-heptacyclopentyl-14-{[dimethyl(3,3,3-trifluoropropyl)silyl]oxy}tricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7-diol
• IUPAC传统名: 1,3,5,7,9,11,14-heptacyclopentyl-14-{[dimethyl(3,3,3-trifluoropropyl)silyl]oxy}tricyclo[7.3.3.1^5,^1^1]heptasiloxane-3,7-diol
• 别名: [[二甲基(三氟甲基)乙基]硅氧基]七环戊烷三环七硅氧烷二醇; [[Dimethyl(trifluoromethyl)ethyl]silyloxy]heptacyclopentyltricycloheptasiloxanediol

登记号

• CAS号: 352538-85-3
• PubChem SID: 162233660; 24878773
• PubChem CID: 16217070

理论计算性质

• Acid pKa: 7.9207416
• 质子受体: 12
• 质子供体: 2
• LogD (pH = 5.5): 12.491062
• LogD (pH = 7.4): 12.371459
• Log P: 12.4927
• 摩尔折射率: 199.7483 cm^3
• 极化性: 98.34612 Å^3
• 极化表面积: 132.76 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 138-142 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• Empirical Formula (Hill Notation): C40H75F3O12Si8

详细说明

Sigma Aldrich - 544566

包装
1 g in glass bottle