2-chloro-4-fluoro-N'-hydroxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 275132
• Molecular Formular: C7H7Cl2FN2O
• Molecular Mass: 225.0476832
• Monoisotopic Mass: 223.99194643
• SMILES: c1(c(cc(cc1)F)Cl)/C(=N/O)/N.Cl
• Canonical SMILES: O/N=C(/c1ccc(cc1Cl)F)\N.Cl
• InChI: InChI=1S/C7H6ClFN2O.ClH/c8-6-3-4(9)1-2-5(6)7(10)11-12;/h1-3,12H,(H2,10,11);1H
• InChIKey: HYKAJYZVFOWPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-N'-hydroxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 2-chloro-4-fluoro-N'-hydroxybenzenecarboximidamide hydrochloride
• Synonyms: 2-chloro-4-fluoro-N'-hydroxybenzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD18917287
• PubChem SID: 164331042
• PubChem CID: 54593534

CALCULATED PROPERTIES

• Acid pKa: 8.572414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6263375
• LogD (pH = 7.4): 1.6086358
• Log P: 1.6372792
• Molar Refractivity: 44.1014 cm^3
• Polarizability: 16.400095 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%