6-(3-nitrophenyl)pyridine-2-carbaldehyde

• ChemBase ID: 140572
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1cc(cc(c1)[N+](=O)[O-])c1cccc(n1)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O3/c15-8-10-4-2-6-12(13-10)9-3-1-5-11(7-9)14(16)17/h1-8H
• InChIKey: MEBRRQOWKWXTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-nitrophenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(3-nitrophenyl)pyridine-2-carbaldehyde
• Synonyms: 6-(3-Nitrophenyl)-2-pyridinecarboxaldehyde; 6-(3-NITROPHENYL)-2-PYRIDINECARBOXALDEHYDE; 6-(3-硝基苯基)吡啶-2-醛

Database IDs

• CAS Number: 52583-70-7
• MDL Number: MFCD06410032
• PubChem SID: 24884041; 162234815
• PubChem CID: 12075426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1150837
• LogD (pH = 7.4): 3.1156712
• Log P: 3.1156788
• Molar Refractivity: 61.1846 cm^3
• Polarizability: 24.133976 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C12H8N2O3

DETAILS

Sigma Aldrich - 654523

Packaging
1, 5 g in glass bottle