2-(2-nitrophenyl)prop-2-enal

• ChemBase ID: 81234
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: [N+](=O)(c1ccccc1C(=C)C=O)[O-]
• Canonical SMILES: O=CC(=C)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO3/c1-7(6-11)8-4-2-3-5-9(8)10(12)13/h2-6H,1H2
• InChIKey: FKBCCIUGKJBDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)prop-2-enal
• IUPAC Traditional name: 2-(2-nitrophenyl)prop-2-enal
• Synonyms: 2-(2-Nitrophenyl)acrylaldehyde

Database IDs

• CAS Number: 71463-16-6
• MDL Number: MFCD00052673
• PubChem SID: 162068353
• PubChem CID: 2777099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.982403
• LogD (pH = 7.4): 1.982403
• Log P: 1.982403
• Molar Refractivity: 48.1428 cm^3
• Polarizability: 17.632547 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%