(Z)-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]hydroxylamine

• ChemBase ID: 179099
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: c1cc(ccc1/C(=N/O)/C(F)(F)F)C
• Canonical SMILES: O/N=C(\C(F)(F)F)/c1ccc(cc1)C
• InChI: InChI=1S/C9H8F3NO/c1-6-2-4-7(5-3-6)8(13-14)9(10,11)12/h2-5,14H,1H3/b13-8-
• InChIKey: HWQOIGLJELXUJT-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]hydroxylamine
• Synonyms: 2,2,2-Trifluoro-4'-methylacetophenone Oxime; 4-Methyl-α,α,α-trifluoroacetophenone Oxime; p-Tolyl Trifluoromethyl Ketoxime; 2,2,2-Trifluoro-1-(4-methylphenyl)ethanone Oxime

Database IDs

• CAS Number: 75703-25-2
• PubChem SID: 164235009
• PubChem CID: 11579322

CALCULATED PROPERTIES

• Acid pKa: -1.8560339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8130465
• LogD (pH = 7.4): 0.80976635
• Log P: 2.3015416
• Molar Refractivity: 46.3339 cm^3
• Polarizability: 16.552917 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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