4-bromo-1H-imidazole

• ChemBase ID: 64208
• Molecular Formular: C3H3BrN2
• Molecular Mass: 146.97332
• Monoisotopic Mass: 145.94796011
• SMILES: n1c(c[nH]c1)Br
• Canonical SMILES: Brc1c[nH]cn1
• InChI: InChI=1S/C3H3BrN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
• InChIKey: FHZALEJIENDROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-imidazole; 5-bromo-1H-imidazole
• IUPAC Traditional name: 4-bromo-1H-imidazole; 4-bromo-3H-imidazole
• Synonyms: 4-Bromo-1H-imidazole; 4-Bromo-1H-imidazole; 5-bromo-1H-imidazole; 4-溴-1H-咪唑

Database IDs

• CAS Number: 2302-25-2
• MDL Number: MFCD00047021
• PubChem SID: 24871567; 162029947
• PubChem CID: 96125

CALCULATED PROPERTIES

• Acid pKa: 11.931663
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7433078
• LogD (pH = 7.4): 0.8278235
• Log P: 0.8290504
• Molar Refractivity: 27.4778 cm^3
• Polarizability: 10.216743 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135 °C(lit.); 131-135°C
• Hydrophobicity(logP): 0.856

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: NI3517450
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C3H3BrN2

DETAILS

Sigma Aldrich - 478695

Packaging
1 g in glass bottle