(E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 44337
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: c1(ccccc1/C=N/O)C(F)(F)F
• Canonical SMILES: O/N=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7-4-2-1-3-6(7)5-12-13/h1-5,13H/b12-5+
• InChIKey: GBZLIAANNYDSOB-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine; N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine; N-{[2-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(Trifluoromethyl)benzenecarbaldehyde oxime; 2-(Trifluoromethyl)benzaldehyde oxime

Database IDs

• CAS Number: 74467-00-8
• MDL Number: MFCD03015196
• PubChem SID: 162049100
• PubChem CID: 6868090

CALCULATED PROPERTIES

• Acid pKa: 6.472747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5293155
• LogD (pH = 7.4): 1.612461
• Log P: 2.5730765
• Molar Refractivity: 42.4374 cm^3
• Polarizability: 14.821198 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-57°C
• Hydrophobicity(logP): 1.941

Safety Information

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

Product Information

• Purity: >95%; 95%