3-fluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 54151
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: c1(cccc(c1)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cccc(c1)F)\N
• InChI: InChI=1S/C7H7FN2O/c8-6-3-1-2-5(4-6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: WPJZGPLKRBIDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N'-hydroxybenzene-1-carboximidamide; (Z)-3-fluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 3-fluoro-N'-hydroxybenzenecarboximidamide; (Z)-3-fluoro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 3-fluoro-N'-hydroxybenzene-1-carboximidamide; 3-Fluorobenzamidoxime

Database IDs

• MDL Number: MFCD05663129; MFCD09910118
• PubChem SID: 162058914
• PubChem CID: 9646395

CALCULATED PROPERTIES

• Molar Refractivity: 39.2966 cm^3
• Polarizability: 14.427853 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.398658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99826854
• LogD (pH = 7.4): 1.0282549
• Log P: 1.0332345

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95%+