2-methylpyridine-3-carbaldehyde

• ChemBase ID: 70917
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: C(=O)c1cccnc1C
• Canonical SMILES: O=Cc1cccnc1C
• InChI: InChI=1S/C7H7NO/c1-6-7(5-9)3-2-4-8-6/h2-5H,1H3
• InChIKey: JHRPHASLIZOEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2-methylpyridine-3-carbaldehyde
• Synonyms: 2-Methylnicotinaldehyde; 2-Methylpyridine-3-carboxaldehyde; 2-methylpyridine-3-carbaldehyde

Database IDs

• CAS Number: 60032-57-7
• MDL Number: MFCD08234911
• PubChem SID: 162036625
• PubChem CID: 11083881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5258854
• LogD (pH = 7.4): 0.59843117
• Log P: 0.5994459
• Molar Refractivity: 35.0766 cm^3
• Polarizability: 13.088062 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 199.4 °F; 93 °C
• Density: 1.106 g/mL at 25 °C
• Refractive Index: n20/D 1.549
• Hydrophobicity(logP): 1.067

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 741183

Packaging
500 mg in glass bottle