4-methyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 24626
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1c([nH]cc1C)C=O
• Canonical SMILES: Cc1c[nH]c(n1)C=O
• InChI: InChI=1S/C5H6N2O/c1-4-2-6-5(3-8)7-4/h2-3H,1H3,(H,6,7)
• InChIKey: AEYQOYLTLFOCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-methyl-1H-imidazole-2-carbaldehyde
• Synonyms: 4-Methyl-1H-imidazole-2-carboxaldehyde; 4-Methyl-1H-imidazole-2-carbaldehyde

Database IDs

• CAS Number: 113825-16-4
• MDL Number: MFCD06738742; MFCD05864565
• PubChem SID: 160987933
• PubChem CID: 19428628

CALCULATED PROPERTIES

• Acid pKa: 11.639599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33958668
• LogD (pH = 7.4): 0.36453348
• Log P: 0.364886
• Molar Refractivity: 29.6523 cm^3
• Polarizability: 10.838775 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H6N2O

DETAILS

Sigma Aldrich - 736775

Packaging
250 mg in glass bottle