(E)-4-fluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 241611
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: C(=N\O)(\c1ccc(cc1)F)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)F)/N
• InChI: InChI=1S/C7H7FN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: OSUPWUQRPLIJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-4-fluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-4-fluoro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-fluoro-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 22179-78-8
• MDL Number: MFCD02730126
• PubChem SID: 164297521
• PubChem CID: 5960802

CALCULATED PROPERTIES

• Acid pKa: 9.091176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89776444
• LogD (pH = 7.4): 1.0207274
• Log P: 1.0332345
• Molar Refractivity: 39.2966 cm^3
• Polarizability: 14.42722 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 95°C
• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%