5-bromo-1-methyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 44366
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: n1(c(cnc1C=O)Br)C
• Canonical SMILES: Cn1c(C=O)ncc1Br
• InChI: InChI=1S/C5H5BrN2O/c1-8-4(6)2-7-5(8)3-9/h2-3H,1H3
• InChIKey: ZFUTWKQTEYLBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-1-methylimidazole-2-carbaldehyde
• Synonyms: 5-Bromo-1-methyl-1H-imidazole-2-carbaldehyde; 5-Bromo-2-formyl-1-methyl-1H-imidazole; 5-Bromo-1-methyl-1H-imidazole-2-carboxaldehyde 98%

Database IDs

• CAS Number: 79326-88-8
• MDL Number: MFCD09027273
• PubChem SID: 162049129
• PubChem CID: 12742276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9243635
• LogD (pH = 7.4): 0.92627555
• Log P: 0.9263
• Molar Refractivity: 37.3623 cm^3
• Polarizability: 13.902164 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 73 °C; 70-73°C; 78-80°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%