2-(2-chloroethoxy)-N-(4-nitrophenyl)acetamide

• ChemBase ID: 164269
• Molecular Formular: C10H11ClN2O4
• Molecular Mass: 258.65834
• Monoisotopic Mass: 258.04073452
• SMILES: c1c(ccc(c1)NC(=O)COCCCl)[N+](=O)[O-]
• Canonical SMILES: ClCCOCC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O4/c11-5-6-17-7-10(14)12-8-1-3-9(4-2-8)13(15)16/h1-4H,5-7H2,(H,12,14)
• InChIKey: HLJJSPBOFBPXIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethoxy)-N-(4-nitrophenyl)acetamide
• IUPAC Traditional name: 2-(2-chloroethoxy)-N-(4-nitrophenyl)acetamide
• Synonyms: 2-(2-Chloroethoxy)-N-(4-nitrophenyl)acetamide

Database IDs

• CAS Number: 811450-82-5
• PubChem SID: 162258404
• PubChem CID: 11615857

CALCULATED PROPERTIES

• Acid pKa: 12.364943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6413087
• LogD (pH = 7.4): 1.6413043
• Log P: 1.6413087
• Molar Refractivity: 64.0424 cm^3
• Polarizability: 23.42914 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C365725

Reagent used in the preparation of N-Arylmorpholinones.

REFERENCES

• Mederski, W., et al.: Bioorg. Med. Chem. Lett., 14, 5817 (2004)