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

• ChemBase ID: 143257
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: Cn1cnc(c1C=O)Br
• Canonical SMILES: Cn1cnc(c1C=O)Br
• InChI: InChI=1S/C5H5BrN2O/c1-8-3-7-5(6)4(8)2-9/h2-3H,1H3
• InChIKey: MBLIXONXVCDFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 5-bromo-3-methylimidazole-4-carbaldehyde
• Synonyms: 4-Bromo-5-formyl-1-methyl-1H-imidazole; 4-Bromo-1-methyl-1H-imidazole-5-carboxaldehyde; 4-BROMO-1-METHYL-1H-IMIDAZOLE-5-CARBOXALDEHYDE; 4-溴-5-甲酰基-1-甲基-1H-咪唑; 4-溴-1-甲基-1H-咪唑-5-甲醛

Database IDs

• CAS Number: 141524-74-5
• MDL Number: MFCD01632216
• PubChem SID: 162237478
• PubChem CID: 2773266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6827675
• LogD (pH = 7.4): 0.68519884
• Log P: 0.68522996
• Molar Refractivity: 38.836 cm^3
• Polarizability: 13.910459 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H5BrN2O

DETAILS

Sigma Aldrich - 711284

Packaging
250 mg in glass bottle