2-bromo-1H-imidazole

• ChemBase ID: 74704
• Molecular Formular: C3H3BrN2
• Molecular Mass: 146.97332
• Monoisotopic Mass: 145.94796011
• SMILES: n1c([nH]cc1)Br
• Canonical SMILES: Brc1ncc[nH]1
• InChI: InChI=1S/C3H3BrN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
• InChIKey: AXHRGVJWDJDYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1H-imidazole
• IUPAC Traditional name: 2-bromo-1H-imidazole
• Synonyms: 2-Bromo-1H-imidazole 98%; 2-Bromo-1H-imidazole; 2-Bromo-1H-imidazole; 2-溴-1H-咪唑

Database IDs

• CAS Number: 16681-56-4
• MDL Number: MFCD02179526
• PubChem SID: 24884803; 162039623
• PubChem CID: 2773261

CALCULATED PROPERTIES

• Acid pKa: 11.08134
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.854432
• LogD (pH = 7.4): 0.91786975
• Log P: 0.9188429
• Molar Refractivity: 26.6376 cm^3
• Polarizability: 10.253857 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200°C; 197-202 °C

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C3H3BrN2

DETAILS

Sigma Aldrich - 666521

Packaging
1, 5 g in glass bottle
250 mg in glass bottle