3-hydroxy-4-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 815796
• Molecular Formular: C8H7NO5
• Molecular Mass: 197.14488
• Monoisotopic Mass: 197.03242233
• SMILES: c1(c(c(c(cc1)OC)O)[N+](=O)[O-])C=O
• Canonical SMILES: COc1ccc(c(c1O)[N+](=O)[O-])C=O
• InChI: InChI=1S/C8H7NO5/c1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2-4,11H,1H3
• InChIKey: SJAKQVOAWQEVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 3-hydroxy-4-methoxy-2-nitrobenzaldehyde
• Synonyms: 3-HYDROXY-4-METHOXY-2-NITRO-BENZALDEHYDE

Database IDs

• CAS Number: 6284-92-0

CALCULATED PROPERTIES

• Acid pKa: 6.8922644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1474268
• LogD (pH = 7.4): 0.55365723
• Log P: 1.1644957
• Molar Refractivity: 47.4066 cm^3
• Polarizability: 17.382792 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%