4-(3-nitrophenyl)benzaldehyde

• ChemBase ID: 39924
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1(cc(ccc1)[N+](=O)[O-])c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO3/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-9H
• InChIKey: WVNUEQVVKNIIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)benzaldehyde
• IUPAC Traditional name: 4-(3-nitrophenyl)benzaldehyde
• Synonyms: 3'-Nitro[1,1'-biphenyl]-4-carbaldehyde; 3'-Nitro-[1,1'-biphenyl]-4-carboxaldehyde

Database IDs

• CAS Number: 411206-92-3
• MDL Number: MFCD06803015
• PubChem SID: 161003231
• PubChem CID: 11195501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2729578
• LogD (pH = 7.4): 3.2729578
• Log P: 3.2729578
• Molar Refractivity: 65.1029 cm^3
• Polarizability: 25.023943 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%