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

• ChemBase ID: 41653
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: n1c(Oc2ccc(cc2)C)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)Oc1ccc(cc1)C
• InChI: InChI=1S/C13H11NO2/c1-10-2-5-12(6-3-10)16-13-7-4-11(9-15)8-14-13/h2-9H,1H3
• InChIKey: SISORSWVBWIJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenoxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(4-methylphenoxy)pyridine-3-carbaldehyde
• Synonyms: 6-(4-Methylphenoxy)nicotinaldehyde

Database IDs

• CAS Number: 338960-65-9
• MDL Number: MFCD00974899
• PubChem SID: 162046416
• PubChem CID: 2764054

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.076236
• LogD (pH = 7.4): 3.0762417
• Log P: 3.0762417
• Molar Refractivity: 62.0806 cm^3
• Polarizability: 23.4182 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%