6-phenylpyridine-3-carbaldehyde

• ChemBase ID: 42712
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: n1c(c2ccccc2)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C12H9NO/c14-9-10-6-7-12(13-8-10)11-4-2-1-3-5-11/h1-9H
• InChIKey: HWDMDOSKSDLXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-phenylpyridine-3-carbaldehyde
• Synonyms: 6-Phenylnicotinaldehyde; 6-Phenylpyridine-3-carboxaldehyde; 6-Phenylnicotinaldehyde 97%

Database IDs

• CAS Number: 63056-20-2
• MDL Number: MFCD03086130
• PubChem SID: 162047475
• PubChem CID: 2764562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4987507
• LogD (pH = 7.4): 2.501121
• Log P: 2.5011513
• Molar Refractivity: 55.2493 cm^3
• Polarizability: 22.345123 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C; 57-59°C

Safety Information

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

Product Information

• Purity: > 95%; >95%; 97%