6-methylpyridine-3-carbaldehyde

• ChemBase ID: 63370
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c1cc(C=O)cnc1C
• Canonical SMILES: O=Cc1ccc(nc1)C
• InChI: InChI=1S/C7H7NO/c1-6-2-3-7(5-9)4-8-6/h2-5H,1H3
• InChIKey: IMWMEIWYPWVABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-methylpyridine-3-carbaldehyde
• Synonyms: 6-Methylnicotinaldehyde; 6-Methylpyridine-3-carboxaldehyde; 5-Formyl-2-methylpyridine; 2-Methyl-5-formylpyridine; 3-Formyl-6-methylpyridine; 5-Formyl-2-picoline; 6-Methylnicotinaldehyde; 6-Methylpyridine-3-carboxaldehyde; 3-甲酰基-6-甲基吡啶; 5-甲酰基-2-甲基吡啶; 6-甲基吡啶-3-甲醛; 6-甲基-3-吡啶醛

Database IDs

• CAS Number: 53014-84-9
• MDL Number: MFCD08272279
• PubChem SID: 162029109
• PubChem CID: 10192566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.547606
• LogD (pH = 7.4): 0.5987501
• Log P: 0.5994459
• Molar Refractivity: 35.0766 cm^3
• Polarizability: 13.087425 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C/20mm
• Flash Point: 188.6 °F; 87 °C; 87.8°C
• Density: 1.084; 1.084 g/mL at 25 °C
• Refractive Index: 1.5411; n20/D 1.546

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO

DETAILS

Sigma Aldrich - 718726

Packaging
500 mg in glass bottle