4-hydroxy-5-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 252113
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)O)[O-]
• Canonical SMILES: O=Cc1cc(OC)c(cc1[N+](=O)[O-])O
• InChI: InChI=1S/C8H7NO5/c1-14-8-2-5(4-10)6(9(12)13)3-7(8)11/h2-4,11H,1H3
• InChIKey: INFACQKUQJGVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-hydroxy-5-methoxy-2-nitrobenzaldehyde
• Synonyms: 4-hydroxy-5-methoxy-2-nitrobenzaldehyde

Database IDs

• CAS Number: 2454-72-0
• MDL Number: MFCD00034536
• PubChem SID: 164308023
• PubChem CID: 220398

CALCULATED PROPERTIES

• Acid pKa: 6.797804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1433423
• LogD (pH = 7.4): 0.48024806
• Log P: 1.1644957
• Molar Refractivity: 48.4108 cm^3
• Polarizability: 17.379688 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%