(E)-N'-hydroxy-4-(trifluoromethoxy)benzene-1-carboximidamide

• ChemBase ID: 300262
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1cc(ccc1/C(=N\O)/N)OC(F)(F)F
• Canonical SMILES: O/N=C(\c1ccc(cc1)OC(F)(F)F)/N
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
• InChIKey: COHKFOZYLCDVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-(trifluoromethoxy)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-(trifluoromethoxy)benzene-1-carboximidamide
• Synonyms: 4-(Trifluoromethoxy)benzamidoxime

Database IDs

• CAS Number: 56935-71-8
• MDL Number: MFCD00085175

CALCULATED PROPERTIES

• Acid pKa: 8.647716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1648557
• LogD (pH = 7.4): 2.289482
• Log P: 2.321644
• Molar Refractivity: 42.1505 cm^3
• Polarizability: 16.792315 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%