sodium 2-formyl-4-nitrobenzen-1-olate

• ChemBase ID: 89750
• Molecular Formular: C7H4NNaO4
• Molecular Mass: 189.10073
• Monoisotopic Mass: 189.00380189
• SMILES: O=Cc1c(ccc(c1)[N+](=O)[O-])[O-].[Na+]
• Canonical SMILES: O=Cc1cc(ccc1[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C7H5NO4.Na/c9-4-5-3-6(8(11)12)1-2-7(5)10;/h1-4,10H;/q;+1/p-1
• InChIKey: LPPGPUUOTHBSQH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-formyl-4-nitrobenzen-1-olate
• IUPAC Traditional name: sodium 2-formyl-4-nitrobenzenolate
• Synonyms: Sodium 2-formyl-4-nitrobenzenolate; 5-Nitrosalicylaldehyde sodium salt; 2-Hydroxy-5-nitrobenzaldehyde sodium salt

Database IDs

• CAS Number: 58983-36-1
• MDL Number: MFCD00137108
• PubChem SID: 162076606
• PubChem CID: 2736588

CALCULATED PROPERTIES

• Acid pKa: 5.9743857
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8478521
• LogD (pH = 7.4): 0.6239099
• Log P: 1.972167
• Molar Refractivity: 52.4979 cm^3
• Polarizability: 14.554837 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant