1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 52852
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1cn(c(c1)C=O)C
• Canonical SMILES: Cn1cncc1C=O
• InChI: InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3
• InChIKey: BNYKZFOZWZMEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-methylimidazole-4-carbaldehyde; 1-methyl-1H-imidazole-5-carbaldehyde
• Synonyms: 1-Methyl-1H-imidazole-5-carbaldehyde; 5-Formyl-1-methyl-1H-imidazole; 1-Methyl-1H-imidazole-5-carboxaldehyde; 1-Methylimidazole-5-carboxaldehyde; 3-Methyl-3H-imidazole-4-carbaldehyde; 1-methylimidazole-5-carboxaldehyde; 1-Methyl-5-imidazolecarboxaldehyde; 1-甲基咪唑-5-甲醛; 1-甲基-1H-咪唑-5-甲醛

Database IDs

• CAS Number: 39021-62-0
• MDL Number: MFCD00030439
• PubChem SID: 162057615; 24882563
• PubChem CID: 573592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.42938066
• LogD (pH = 7.4): -0.29143584
• Log P: -0.28904468
• Molar Refractivity: 30.371 cm^3
• Polarizability: 10.830178 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 52-57 °C; 52-57°C; 53 - 55°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Hydrophobicity(logP): -0.167

Safety Information

• Storage Warning: Air Sensitive; Harmful/Store under inert gas; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6N2O

DETAILS

Sigma Aldrich - 633569

Packaging
1 g in glass bottle