(Z)-N-[1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethylidene]hydroxylamine

• ChemBase ID: 179075
• Molecular Formular: C15H22F3NO2Si
• Molecular Mass: 333.4213896
• Monoisotopic Mass: 333.13719014
• SMILES: c1c(ccc(c1)CO[Si](C(C)(C)C)(C)C)/C(=N/O)/C(F)(F)F
• Canonical SMILES: O/N=C(\C(F)(F)F)/c1ccc(cc1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C15H22F3NO2Si/c1-14(2,3)22(4,5)21-10-11-6-8-12(9-7-11)13(19-20)15(16,17)18/h6-9,20H,10H2,1-5H3/b19-13-
• InChIKey: MHJMEFWNQGGPOZ-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(4-{[(tert-butyldimethylsilyl)oxy]methyl}phenyl)-2,2,2-trifluoroethylidene]hydroxylamine
• Synonyms: 4-(2,2,2-Trifluoroethyl-1-oxime)benzyl Alcohol tert-Butyl(dimethyl)silyl Ether; 1-[4-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]phenyl]-2,2,2-trifluoro-ethanone Oxime

Database IDs

• CAS Number: 87736-77-4
• PubChem SID: 164234985
• PubChem CID: 13063199

CALCULATED PROPERTIES

• Acid pKa: -2.3160233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1933062
• LogD (pH = 7.4): 2.1921153
• Log P: 3.2829244
• Molar Refractivity: 77.9567 cm^3
• Polarizability: 31.176916 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T790280

Intermediate in the preparation of a novel photolabeling and cross-linking reagent.