2-chloro-N-(4-methoxy-2-nitrophenyl)acetamide

• ChemBase ID: 62479
• Molecular Formular: C9H9ClN2O4
• Molecular Mass: 244.63176
• Monoisotopic Mass: 244.02508446
• SMILES: c1([N+](=O)[O-])c(NC(=O)CCl)ccc(c1)OC
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C9H9ClN2O4/c1-16-6-2-3-7(11-9(13)5-10)8(4-6)12(14)15/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: VXMOZGZTQMIRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxy-2-nitrophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxy-2-nitrophenyl)acetamide
• Synonyms: 2-Chloro-N-(4-methoxy-2-nitro-phenyl)-acetamide; 2-chloro-N-(4-methoxy-2-nitrophenyl)acetamide

Database IDs

• CAS Number: 3223-77-6
• MDL Number: MFCD00157386
• PubChem SID: 162028218
• PubChem CID: 3635564

CALCULATED PROPERTIES

• Acid pKa: 11.418505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5306125
• LogD (pH = 7.4): 1.5305734
• Log P: 1.530613
• Molar Refractivity: 59.4621 cm^3
• Polarizability: 21.604422 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.673

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%