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

• ChemBase ID: 40378
• Molecular Formular: C13H8N2O
• Molecular Mass: 208.21542
• Monoisotopic Mass: 208.06366289
• SMILES: c1(cnc(cc1)c1ccc(cc1)C=O)C#N
• Canonical SMILES: O=Cc1ccc(cc1)c1ccc(cn1)C#N
• InChI: InChI=1S/C13H8N2O/c14-7-11-3-6-13(15-8-11)12-4-1-10(9-16)2-5-12/h1-6,8-9H
• InChIKey: QHBXHUMKKRNYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-formylphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-formylphenyl)pyridine-3-carbonitrile
• Synonyms: 4-(5-Cyanopyridin-2-yl)benzaldehyde; 6-(4-Formylphenyl)pyridine-3-carbonitrile; 6-(4-Formylphenyl)nicotinonitrile

Database IDs

• CAS Number: 851340-81-3
• MDL Number: MFCD08276960
• PubChem SID: 162045141
• PubChem CID: 18525973

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3572426
• LogD (pH = 7.4): 2.3572476
• Log P: 2.3572476
• Molar Refractivity: 60.9709 cm^3
• Polarizability: 24.137695 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

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

Product Information

• Purity: >95%