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

• ChemBase ID: 24625
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(n(ccn1)C)C=O
• Canonical SMILES: O=Cc1nccn1C
• InChI: InChI=1S/C5H6N2O/c1-7-3-2-6-5(7)4-8/h2-4H,1H3
• InChIKey: UEBFLTZXUXZPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 1-methylimidazole-2-carbaldehyde
• Synonyms: 1-Methyl-2-imidazolecarboxaldehyde; 1-Methylimidazole-2-carboxaldehyde; 1-Methyl-1H-imidazole-2-carbaldehyde; 1-methyl-2-imidazolecarboxaldehyde; 1-甲基-1H-咪唑-2-甲醛

Database IDs

• CAS Number: 13750-81-7
• MDL Number: MFCD01321308
• PubChem SID: 160987932; 24871082
• PubChem CID: 139575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4344916
• LogD (pH = 7.4): 0.45689717
• Log P: 0.45719188
• Molar Refractivity: 29.9575 cm^3
• Polarizability: 10.834149 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39 °C(lit.); 36-39°C
• Boiling Point: 70-74 °C/1 mmHg(lit.); 70-74°C/1mm
• Flash Point: 102 °C; 102°C(216°F); 215.6 °F
• Hydrophobicity(logP): -0.112

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 475122

Packaging
1, 5 g in glass bottle