2,4,5-tribromo-1H-imidazole

• ChemBase ID: 92342
• Molecular Formular: C3HBr3N2
• Molecular Mass: 304.76544
• Monoisotopic Mass: 301.76898404
• SMILES: n1c(Br)[nH]c(c1Br)Br
• Canonical SMILES: Brc1[nH]c(c(n1)Br)Br
• InChI: InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)
• InChIKey: JCGGPCDDFXIVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-tribromo-1H-imidazole
• IUPAC Traditional name: 2,4,5-tribromoimidazole
• Synonyms: 2,4,5-Tribromoimidazole; 2,4,5-Tribromo-1H-imidazole; 2,4,5-Tribromoimidazole; 2,4,5-三溴咪唑

Database IDs

• CAS Number: 2034-22-2
• EC Number: 217-997-5
• MDL Number: MFCD00005184
• Beilstein Number: 115314
• PubChem SID: 162079040; 24848510
• PubChem CID: 16253

CALCULATED PROPERTIES

• Acid pKa: 7.330762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3565931
• LogD (pH = 7.4): 2.0835142
• Log P: 2.3622258
• Molar Refractivity: 42.5074 cm^3
• Polarizability: 16.836098 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220 °C (dec.)(lit.); 217-220°C; ca 210°C dec.

Safety Information

• Storage Warning: Toxic/Irritant/Keep Cold
• RTECS: NI8660000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-36/37/38; 25-36/37/38
• Safety Statements: 22-26-36/37/39-45; 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H315-H319-H331-H335; H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3HBr3N2

DETAILS

Sigma Aldrich - 141704

Packaging
25 g in glass bottle