4-(4-bromophenyl)-1H-imidazole

• ChemBase ID: 141593
• Molecular Formular: C9H7BrN2
• Molecular Mass: 223.06928
• Monoisotopic Mass: 221.97926023
• SMILES: c1cc(ccc1c1c[nH]cn1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc[nH]c1
• InChI: InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
• InChIKey: YLIOAWKNPLJMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1H-imidazole
• IUPAC Traditional name: 4-(4-bromophenyl)-1H-imidazole
• Synonyms: 5-(4-Bromophenyl)-3H-imidazole; 4-(4-Bromophenyl)-1H-imidazole; 4-(4-BroMophenyl)-1H-iMidazole; 5-(4-溴苯基)-3H-咪唑; 4-(4-溴苯基)-1H-咪唑

Database IDs

• CAS Number: 13569-96-5
• MDL Number: MFCD03312935
• PubChem SID: 162235827
• PubChem CID: 818595

CALCULATED PROPERTIES

• Acid pKa: 13.700431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1812785
• LogD (pH = 7.4): 2.6434052
• Log P: 2.656604
• Molar Refractivity: 51.3998 cm^3
• Polarizability: 20.776466 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-143 °C; 140-142°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H301-H315-H335-H318
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7BrN2

DETAILS

Sigma Aldrich - 687057

Packaging
5 g in glass bottle