6-(4-formylphenyl)pyridine-3-carbaldehyde

• ChemBase ID: 42710
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: n1c(c2ccc(C=O)cc2)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cn1)C=O
• InChI: InChI=1S/C13H9NO2/c15-8-10-1-4-12(5-2-10)13-6-3-11(9-16)7-14-13/h1-9H
• InChIKey: ZVFZQBYTHFYAJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-formylphenyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-formylphenyl)pyridine-3-carbaldehyde
• Synonyms: 6-(4-Formylphenyl)nicotinaldehyde

Database IDs

• MDL Number: MFCD06659608
• PubChem SID: 162047473
• PubChem CID: 2764560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2118058
• LogD (pH = 7.4): 2.2136304
• Log P: 2.2136538
• Molar Refractivity: 61.8333 cm^3
• Polarizability: 24.188835 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 158 °C; 155-158°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%