2-(4-formylphenyl)pyridine-4-carbonitrile

• ChemBase ID: 41241
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: c1cnc(cc1C#N)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1nccc(c1)C#N
• InChI: InChI=1S/C13H8N2O/c14-8-11-5-6-15-13(7-11)12-3-1-10(9-16)2-4-12/h1-7,9H
• InChIKey: UEHUHSUVKRLJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-formylphenyl)pyridine-4-carbonitrile
• Synonyms: 2-(4-Formylphenyl)isonicotinonitrile

Database IDs

• CAS Number: 253801-11-5
• MDL Number: MFCD06200959
• PubChem SID: 162046004
• PubChem CID: 2763868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3572457
• LogD (pH = 7.4): 2.3572476
• Log P: 2.3572476
• Molar Refractivity: 60.9709 cm^3
• Polarizability: 24.13729 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 178 °C; 175-178°C

Safety Information

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

Product Information

• Purity: > 95%; >95%