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

• ChemBase ID: 43619
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: c1cc(cc(c1O)NC(=O)CCl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)CCl)c(cc1)O
• InChI: InChI=1S/C8H7ClN2O4/c9-4-8(13)10-6-3-5(11(14)15)1-2-7(6)12/h1-3,12H,4H2,(H,10,13)
• InChIKey: OCOPCFMOIXUZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35588-39-7
• MDL Number: MFCD01006663
• PubChem SID: 162048382
• PubChem CID: 20750656

CALCULATED PROPERTIES

• Acid pKa: 6.342532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3269176
• LogD (pH = 7.4): 0.32969752
• Log P: 1.3847189
• Molar Refractivity: 54.9798 cm^3
• Polarizability: 19.729248 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C; 245°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%