2-hydroxy-4-nitrobenzaldehyde

• ChemBase ID: 170974
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: c1c(ccc(c1O)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)3-7(5)10/h1-4,10H
• InChIKey: HHDPXULKSZZACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-nitrobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-4-nitrobenzaldehyde
• Synonyms: 4-Nitrosalicylaldehyde; NSC 82622; 2-Hydroxy-4-nitrobenzaldehyde

Database IDs

• CAS Number: 2460-58-4
• PubChem SID: 164226884
• PubChem CID: 75570

CALCULATED PROPERTIES

• Acid pKa: 6.8714457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9542532
• LogD (pH = 7.4): 1.3441911
• Log P: 1.972167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.81552 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 128-130°C

Product Information

• Purity: 95+%