3-(4-nitrophenyl)propanal

• ChemBase ID: 804542
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)CCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=CCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-7H,1-2H2
• InChIKey: XEVAHIITWCRKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)propanal
• IUPAC Traditional name: 3-(4-nitrophenyl)propanal
• Synonyms: 3-(4-NITRO-PHENYL)-PROPIONALDEHYDE

Database IDs

• CAS Number: 80793-24-4

CALCULATED PROPERTIES

• Acid pKa: 16.967508
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8369308
• LogD (pH = 7.4): 1.8369308
• Log P: 1.8369308
• Molar Refractivity: 47.3617 cm^3
• Polarizability: 17.81079 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%