2-(3-nitrophenyl)acetaldehyde

• ChemBase ID: 811049
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(C=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=CCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,5-6H,4H2
• InChIKey: KBHVOPHKSRVNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)acetaldehyde
• IUPAC Traditional name: 2-(3-nitrophenyl)acetaldehyde
• Synonyms: (3-NITRO-PHENYL)-ACETALDEHYDE

Database IDs

• CAS Number: 66146-33-6

CALCULATED PROPERTIES

• Acid pKa: 12.92706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.392362
• LogD (pH = 7.4): 1.3923608
• Log P: 1.392362
• Molar Refractivity: 42.7607 cm^3
• Polarizability: 15.980741 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%