2-(4-nitrophenyl)benzaldehyde

• ChemBase ID: 43170
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1(ccc(cc1)[N+](=O)[O-])c1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO3/c15-9-11-3-1-2-4-13(11)10-5-7-12(8-6-10)14(16)17/h1-9H
• InChIKey: PYTVTGNXHQJVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)benzaldehyde
• IUPAC Traditional name: 2-(4-nitrophenyl)benzaldehyde
• Synonyms: 2-Formyl-4'-nitrobiphenyl; 2-(4-Nitrophenyl)benzaldehyde; 4'-Nitro-[1,1'-biphenyl]-2-carboxaldehyde; 4'-Nitro[1,1'-biphenyl]-2-carbaldehyde

Database IDs

• CAS Number: 924868-84-8
• MDL Number: MFCD08443965
• PubChem SID: 162047933
• PubChem CID: 22002998

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: 25.02773 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

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

Product Information

• Purity: >95%