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

• ChemBase ID: 163436
• Molecular Formular: C15H21F3O2Si
• Molecular Mass: 318.4067496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4946
• LogD (pH = 7.4): 4.4946
• Log P: 4.4946
• Molar Refractivity: 74.135 cm^3
• Polarizability: 29.809881 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B691870

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

REFERENCES

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