(Z)-4-[(2-fluorophenyl)methoxy]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 40129
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=N\O)(/c1ccc(OCc2c(F)cccc2)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCc1ccccc1F)\N
• InChI: InChI=1S/C14H13FN2O2/c15-13-4-2-1-3-11(13)9-19-12-7-5-10(6-8-12)14(16)17-18/h1-8,18H,9H2,(H2,16,17)
• InChIKey: DERUIUDHMPNFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-[(2-fluorophenyl)methoxy]-N'-hydroxybenzene-1-carboximidamide; 4-[(2-fluorophenyl)methoxy]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-[(2-fluorophenyl)methoxy]-N'-hydroxybenzene-1-carboximidamide; 4-[(2-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
• Synonyms: 4-[(2-Fluorobenzyl)oxy]-N'-hydroxybenzenecarboximidamide; 4-[(2-Fluorobenzyl)oxy]-N'-hydroxybenzenecarboximidamide; 4-[(2-Fluorobenzyl)oxy]-N'-hydroxybenzamidine; 4-[(2-Fluorobenzyl)oxy]benzamidoxime

Database IDs

• CAS Number: 261965-35-9
• MDL Number: MFCD00662630
• PubChem SID: 162044892
• PubChem CID: 9582382

CALCULATED PROPERTIES

• Acid pKa: 9.566203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3696117
• LogD (pH = 7.4): 2.5921042
• Log P: 2.6000364
• Molar Refractivity: 70.3724 cm^3
• Polarizability: 26.486809 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 139 °C; 138-139°C

Safety Information

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

Product Information

• Purity: >95%