(E)-N-{[4-(trifluoromethoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 9160
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: O(C(F)(F)F)c1ccc(cc1)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)5-12-13/h1-5,13H/b12-5+
• InChIKey: SFLMISFBFTUVTD-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(trifluoromethoxy)phenyl]methylidene}hydroxylamine; N-{[4-(trifluoromethoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(trifluoromethoxy)phenyl]methylidene}hydroxylamine; N-{[4-(trifluoromethoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 4-(Trifluoromethoxy)benzaldoxime; 4-(Trifluoromethoxy)benzaldoxime 97%; 4-(trifluoromethoxy)benzaldehyde oxime

Database IDs

• CAS Number: 150162-39-3
• MDL Number: MFCD00210176
• PubChem SID: 160972467
• PubChem CID: 9582153

CALCULATED PROPERTIES

• Acid pKa: 7.2950597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1194205
• LogD (pH = 7.4): 2.7719698
• Log P: 3.1263394
• Molar Refractivity: 39.534 cm^3
• Polarizability: 15.61782 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%