(Z)-N'-hydroxy-3-(trifluoromethoxy)benzene-1-carboximidamide

• ChemBase ID: 54347
• Molecular Formular: C8H7F3N2O2
• Molecular Mass: 220.1485896
• Monoisotopic Mass: 220.04596213
• SMILES: c1(cccc(c1)OC(F)(F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cccc(c1)OC(F)(F)F)\N
• InChI: InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-2-5(4-6)7(12)13-14/h1-4,14H,(H2,12,13)
• InChIKey: GDEBBTWHSBXNJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-3-(trifluoromethoxy)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-3-(trifluoromethoxy)benzene-1-carboximidamide
• Synonyms: 3-(Trifluoromethoxy)benzamidoxime

Database IDs

• CAS Number: 886500-80-7
• MDL Number: MFCD06660166
• PubChem SID: 162059110
• PubChem CID: 17750780

CALCULATED PROPERTIES

• Acid pKa: 8.247244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2694807
• LogD (pH = 7.4): 2.2592647
• Log P: 2.321644
• Molar Refractivity: 42.1505 cm^3
• Polarizability: 16.792784 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%