4-(3-nitropyridin-2-yl)benzaldehyde

• ChemBase ID: 41517
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1cnc(c(c1)[N+](=O)[O-])c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O3/c15-8-9-3-5-10(6-4-9)12-11(14(16)17)2-1-7-13-12/h1-8H
• InChIKey: LOARMPVDLIAIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitropyridin-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(3-nitropyridin-2-yl)benzaldehyde
• Synonyms: 4-(3-Nitropyridin-2-yl)benzenecarboxaldehyde; 4-(3-Nitro-2-pyridinyl)benzenecarbaldehyde

Database IDs

• CAS Number: 847446-87-1
• MDL Number: MFCD06200967
• PubChem SID: 162046280
• PubChem CID: 2763994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4411216
• LogD (pH = 7.4): 2.4411354
• Log P: 2.4411356
• Molar Refractivity: 62.574 cm^3
• Polarizability: 24.138647 Å^3
• Polar Surface Area: 75.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

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

Product Information

• Purity: > 95%; >95%