(Z)-2-(2-chloro-4-fluorophenyl)-N'-hydroxyethenimidamide

• ChemBase ID: 53937
• Molecular Formular: C8H8ClFN2O
• Molecular Mass: 202.6133232
• Monoisotopic Mass: 202.03091879
• SMILES: c1c(ccc(c1Cl)C/C(=N/O)/N)F
• Canonical SMILES: O/N=C(/Cc1ccc(cc1Cl)F)\N
• InChI: InChI=1S/C8H8ClFN2O/c9-7-4-6(10)2-1-5(7)3-8(11)12-13/h1-2,4,13H,3H2,(H2,11,12)
• InChIKey: ZRXMHYFYQBAPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(2-chloro-4-fluorophenyl)-N'-hydroxyethenimidamide; 2-(2-chloro-4-fluorophenyl)-N'-hydroxyethanimidamide
• IUPAC Traditional name: (Z)-2-(2-chloro-4-fluorophenyl)-N'-hydroxyethenimidamide; 2-(2-chloro-4-fluorophenyl)-N'-hydroxyethanimidamide
• Synonyms: 2-(2-Chloro-4-fluoro-phenyl)-N-hydroxy-acetamidine; 2-(2-chloro-4-fluorophenyl)-N'-hydroxyethanimidamide; 2-Chloro-4-fluorophenylacetamidoxime 97%; 2-(2-chloro-4-fluorophenyl)-N'-hydroxyethanimidamide

Database IDs

• CAS Number: 306937-33-7
• MDL Number: MFCD02180957
• PubChem SID: 162058700
• PubChem CID: 9581192

CALCULATED PROPERTIES

• Acid pKa: 10.020614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4294304
• LogD (pH = 7.4): 1.6122494
• Log P: 1.6174445
• Molar Refractivity: 48.1528 cm^3
• Polarizability: 18.215725 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

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

Product Information

• Purity: 95+%; 97%