1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethan-1-one

• ChemBase编号: 163436
• 分子式: C15H21F3O2Si
• 平均质量: 318.4067496
• 单一同位素质量: 318.1262911
• SMILES: c1c(ccc(c1)CO[Si](C(C)(C)C)(C)C)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C15H21F3O2Si/c1-14(2,3)21(4,5)20-10-11-6-8-12(9-7-11)13(19)15(16,17)18/h6-9H,10H2,1-5H3
• InChIKey: PNTKHPCHUVZRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethanone
• 别名: 1-[4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]phenyl]-2,2,2-trifluoro-ethanone; O-tert-Butyldimethylsilyl-benzyl Alcohol 4-(2,2,2-Trifluoroethanone)

登记号

• CAS号: 87736-75-2
• PubChem SID: 162257571
• PubChem CID: 13063196

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4946
• LogD (pH = 7.4): 4.4946
• Log P: 4.4946
• 摩尔折射率: 74.135 cm^3
• 极化性: 29.809881 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Diethyl Ether; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B691870

Intermediate in the preparation of trifluoromethyldiazirine, useful as a photo-induced cross-linking probe for exploring amyloid formation.

参考文献

• Smith, D. et al; Chem. Comm. 44, 5728 (2008)