5-phenylpyridine-2-carbaldehyde

• ChemBase ID: 101363
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: n1cc(c2ccccc2)ccc1C=O
• Canonical SMILES: O=Cc1ccc(cn1)c1ccccc1
• InChI: InChI=1S/C12H9NO/c14-9-12-7-6-11(8-13-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: IMMPVOLAPKOFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyridine-2-carbaldehyde
• IUPAC Traditional name: 5-phenylpyridine-2-carbaldehyde
• Synonyms: 5-phenylpyridine-2-carbaldehyde

Database IDs

• CAS Number: 780800-85-3
• MDL Number: MFCD10700050
• PubChem SID: 162088225
• PubChem CID: 26343603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7882025
• LogD (pH = 7.4): 2.7898235
• Log P: 2.7898443
• Molar Refractivity: 55.2361 cm^3
• Polarizability: 22.348228 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%