2-chloro-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide

• ChemBase ID: 234255
• Molecular Formular: C9H9ClN2O4
• Molecular Mass: 244.63176
• Monoisotopic Mass: 244.02508446
• SMILES: [N+](=O)(c1cc(c(cc1)O)CNC(=O)CCl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(CNC(=O)CCl)c(cc1)O
• InChI: InChI=1S/C9H9ClN2O4/c10-4-9(14)11-5-6-3-7(12(15)16)1-2-8(6)13/h1-3,13H,4-5H2,(H,11,14)
• InChIKey: HCGKAHCHJIYHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide
• Synonyms: 2-chloro-N-(2-hydroxy-5-nitrobenzyl)acetamide

Database IDs

• CAS Number: 110952-49-3
• MDL Number: MFCD00452821
• PubChem SID: 164290165
• PubChem CID: 511527

CALCULATED PROPERTIES

• Acid pKa: 6.7416735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0676076
• LogD (pH = 7.4): 0.36203584
• Log P: 1.0916235
• Molar Refractivity: 58.034 cm^3
• Polarizability: 21.544216 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.225

Product Information

• Purity: 95%