3-hydroxy-5-nitrobenzaldehyde

• ChemBase ID: 287729
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: Oc1cc(cc(C=O)c1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(O)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO4/c9-4-5-1-6(8(11)12)3-7(10)2-5/h1-4,10H
• InChIKey: QAGPTXBGYDEOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-hydroxy-5-nitrobenzaldehyde
• Synonyms: 3-Hydroxy-5-nitrobenzaldehyde

Database IDs

• CAS Number: 193693-95-7
• PubChem SID: 180673260
• PubChem CID: 10580244

CALCULATED PROPERTIES

• Acid pKa: 7.3035493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3154495
• LogD (pH = 7.4): 0.97469866
• Log P: 1.322167
• Molar Refractivity: 40.9434 cm^3
• Polarizability: 14.813573 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%