N-{2,4-dichloro-5-[(4-nitrophenyl)methoxy]phenyl}acetamide

• ChemBase ID: 43113
• Molecular Formular: C15H12Cl2N2O4
• Molecular Mass: 355.17278
• Monoisotopic Mass: 354.01741223
• SMILES: c1(c(cc(c(c1)OCc1ccc(cc1)[N+](=O)[O-])Cl)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(OCc2ccc(cc2)[N+](=O)[O-])c(cc1Cl)Cl
• InChI: InChI=1S/C15H12Cl2N2O4/c1-9(20)18-14-7-15(13(17)6-12(14)16)23-8-10-2-4-11(5-3-10)19(21)22/h2-7H,8H2,1H3,(H,18,20)
• InChIKey: HBKZWJNBWLBBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,4-dichloro-5-[(4-nitrophenyl)methoxy]phenyl}acetamide
• IUPAC Traditional name: N-{2,4-dichloro-5-[(4-nitrophenyl)methoxy]phenyl}acetamide
• Synonyms: N-{2,4-dichloro-5-[(4-nitrobenzyl)oxy]phenyl}acetamide; N-{2,4-Dichloro-5-[(4-nitrobenzyl)oxy]-phenyl}acetamide

Database IDs

• MDL Number: MFCD10758057
• PubChem SID: 162047876
• PubChem CID: 25918675

CALCULATED PROPERTIES

• Acid pKa: 12.633751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9258316
• LogD (pH = 7.4): 3.9258292
• Log P: 3.9258316
• Molar Refractivity: 88.9311 cm^3
• Polarizability: 33.070568 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 190 °C; 189-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%