N-(5-chloro-2-hydroxy-3-nitrophenyl)acetamide

• ChemBase ID: 164327
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: c1(c(cc(cc1NC(=O)C)Cl)[N+](=O)[O-])O
• Canonical SMILES: CC(=O)Nc1cc(Cl)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H7ClN2O4/c1-4(12)10-6-2-5(9)3-7(8(6)13)11(14)15/h2-3,13H,1H3,(H,10,12)
• InChIKey: RSCLKRDPCPYTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-hydroxy-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(5-chloro-2-hydroxy-3-nitrophenyl)acetamide
• Synonyms: N-(5-Chloro-2-hydroxy-3-nitrophenyl)acetamide

Database IDs

• CAS Number: 156016-33-0
• PubChem SID: 162258462
• PubChem CID: 22142329

CALCULATED PROPERTIES

• Acid pKa: 5.318671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0572529
• LogD (pH = 7.4): -0.27624163
• Log P: 1.4514197
• Molar Refractivity: 55.0314 cm^3
• Polarizability: 19.774069 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellowish Brown Solid
• Melting Point: >161°C (dec)

Safety Information

• Storage Condition: Refrigerator