4-methylpyridine-2-carbaldehyde

• ChemBase ID: 66919
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c1(cc(ccn1)C)C=O
• Canonical SMILES: Cc1cc(C=O)ncc1
• InChI: InChI=1S/C7H7NO/c1-6-2-3-8-7(4-6)5-9/h2-5H,1H3
• InChIKey: UAKMHSRHDUBNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 4-methylpyridine-2-carbaldehyde
• Synonyms: 2-Formyl-4-methylpyridine; 4-Methylpicolinaldehyde; 4-Methylpyridine-2-carboxaldehyde 95%; 4-Methylpyridine-2-carbaldehyde; 2-FORMYL-4-PICOLINE

Database IDs

• CAS Number: 53347-60-7; 53547-60-7
• MDL Number: MFCD07367933
• PubChem SID: 162032655
• PubChem CID: 10011894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6306988
• LogD (pH = 7.4): 1.6557112
• Log P: 1.6560402
• Molar Refractivity: 35.1411 cm^3
• Polarizability: 13.090586 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-85°C/11mm

Safety Information

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

Product Information

• Purity: 95+%; 98%