4-(4-nitrophenyl)benzaldehyde

• ChemBase ID: 40688
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1(ccc(cc1)[N+](=O)[O-])c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-9H
• InChIKey: MGHIIGWDUVNPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98648-23-8
• MDL Number: MFCD06200931
• PubChem SID: 162045451
• PubChem CID: 2763586

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: 25.024584 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 120 °C; 117-120°C

Safety Information

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

Product Information

• Purity: >95%