(Z)-2-(4-bromophenyl)-N'-hydroxyethenimidamide

• ChemBase ID: 53885
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: N(=C(\N)/Cc1ccc(cc1)Br)\O
• Canonical SMILES: O/N=C(/Cc1ccc(cc1)Br)\N
• InChI: InChI=1S/C8H9BrN2O/c9-7-3-1-6(2-4-7)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)
• InChIKey: WHICEIACQGPSMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(4-bromophenyl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(4-bromophenyl)-N'-hydroxyethenimidamide
• Synonyms: 2-(4-Bromophenyl)acetamidoxime

Database IDs

• MDL Number: MFCD01001367
• PubChem SID: 162058648
• PubChem CID: 5706394

CALCULATED PROPERTIES

• Acid pKa: 10.65346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4084094
• LogD (pH = 7.4): 1.6350223
• Log P: 1.6394506
• Molar Refractivity: 50.7544 cm^3
• Polarizability: 19.407936 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%