(2E)-N-(4-chloro-2-fluorophenyl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 266124
• Molecular Formular: C8H6ClFN2O2
• Molecular Mass: 216.5968432
• Monoisotopic Mass: 216.01018334
• SMILES: N(C(=O)/C=N/O)c1c(cc(cc1)Cl)F
• Canonical SMILES: O/N=C/C(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C8H6ClFN2O2/c9-5-1-2-7(6(10)3-5)12-8(13)4-11-14/h1-4,14H,(H,12,13)/b11-4+
• InChIKey: PMHDWIOOTCBSKU-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4-chloro-2-fluorophenyl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(4-chloro-2-fluorophenyl)-2-(N-hydroxyimino)acetamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-2-(N-hydroxyimino)acetamide

Database IDs

• MDL Number: MFCD15209594
• PubChem SID: 164322034
• PubChem CID: 47002599

CALCULATED PROPERTIES

• Acid pKa: 4.7190685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2202506
• LogD (pH = 7.4): -0.14552422
• Log P: 2.0568533
• Molar Refractivity: 50.6202 cm^3
• Polarizability: 18.37035 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.451

Product Information

• Purity: 95%