2-hydroxy-6-nitrobenzaldehyde

• ChemBase ID: 803566
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: c1(c(cccc1[N+](=O)[O-])O)C=O
• Canonical SMILES: O=Cc1c(O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-4-5-6(8(11)12)2-1-3-7(5)10/h1-4,10H
• InChIKey: RYWYLFSBHZEAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-nitrobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-6-nitrobenzaldehyde
• Synonyms: 2-HYDROXY-6-NITROBENZALDEHYDE

Database IDs

• CAS Number: 16855-08-6

CALCULATED PROPERTIES

• Acid pKa: 7.0845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9611063
• LogD (pH = 7.4): 1.4932142
• Log P: 1.972167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.818536 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%