4-(2,4-difluorophenoxy)-N'-hydroxy-3-nitrobenzene-1-carboximidamide

• ChemBase ID: 100230
• Molecular Formular: C13H9F2N3O4
• Molecular Mass: 309.2250664
• Monoisotopic Mass: 309.05611222
• SMILES: O(c1c(cc(cc1)/C(=N/O)/N)[N+](=O)[O-])c1c(cc(cc1)F)F
• Canonical SMILES: O/N=C(/c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1F)F)\N
• InChI: InChI=1S/C13H9F2N3O4/c14-8-2-4-11(9(15)6-8)22-12-3-1-7(13(16)17-19)5-10(12)18(20)21/h1-6,19H,(H2,16,17)
• InChIKey: MTJYUYAVQKFBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenoxy)-N'-hydroxy-3-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: 4-(2,4-difluorophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
• Synonyms: 4-(2,4-Difluorophenoxy)-3-nitrobenzamidoxime 97%

Database IDs

• MDL Number: MFCD00832916
• PubChem SID: 162086612
• PubChem CID: 9582090

CALCULATED PROPERTIES

• Acid pKa: 7.8953953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5917094
• LogD (pH = 7.4): 2.4923465
• Log P: 2.6162078
• Molar Refractivity: 73.0785 cm^3
• Polarizability: 26.50976 Å^3
• Polar Surface Area: 113.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°C

Safety Information

• Storage Warning: Irritant