4-bromo-1-methyl-1H-imidazole

• ChemBase ID: 61831
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: c1nc(cn1C)Br
• Canonical SMILES: Cn1cc(nc1)Br
• InChI: InChI=1S/C4H5BrN2/c1-7-2-4(5)6-3-7/h2-3H,1H3
• InChIKey: IOTSLMMLLXTNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1H-imidazole
• IUPAC Traditional name: 4-bromo-1-methylimidazole
• Synonyms: 4-Bromo-1-methyl-1H-imidazole; 4-Bromo-1-methyl-1H-imidazole; 4-溴-1-甲基-1H-咪唑

Database IDs

• CAS Number: 25676-75-9
• MDL Number: MFCD01320501
• PubChem SID: 162027570
• PubChem CID: 1277653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.98994213
• LogD (pH = 7.4): 1.0518655
• Log P: 1.0527265
• Molar Refractivity: 32.3745 cm^3
• Polarizability: 11.92432 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-93°C/0.1mm
• Flash Point: >110 °C; >230 °F; 110°C
• Density: 1.614; 1.614 g/mL at 25 °C
• Refractive Index: n20/D 1.545

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• German water hazard class: 2
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H5BrN2

DETAILS

Sigma Aldrich - 711292

Packaging
1 g in glass bottle