2-bromo-1-methyl-1H-imidazole

• ChemBase ID: 74709
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: n1(ccnc1Br)C
• Canonical SMILES: Cn1ccnc1Br
• InChI: InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
• InChIKey: BANOTGHIHYMTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-bromo-1-methylimidazole
• Synonyms: 2-Bromo-1-methyl-1H-imidazole 97%; 2-bromo-1-methyl-1H-imidazole; 2-Bromo-1-methyl-1H-imidazole; 2-溴-1-甲基-1H-咪唑

Database IDs

• CAS Number: 16681-59-7
• MDL Number: MFCD02179525
• PubChem SID: 162039628; 24883061
• PubChem CID: 2773262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0958077
• LogD (pH = 7.4): 1.1418921
• Log P: 1.142519
• Molar Refractivity: 31.5343 cm^3
• Polarizability: 11.962763 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/20mm; 172 °C(lit.)
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.649; 1.649 g/mL at 25 °C(lit.)
• Refractive Index: 1.544; n20/D 1.5440(lit.)
• Hydrophobicity(logP): 0.858

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 639850

Packaging
1, 5 g in glass bottle