Description

2-(4-Bromophenyl)benzo[d]oxazole (CAS No. 3164-13-4) is a high-purity organic compound with the molecular formula C₁₃H₈BrNO. This heterocyclic aromatic compound features a benzoxazole core substituted with a 4-bromophenyl group at the 2-position, making it a valuable intermediate in synthetic organic chemistry and materials science. Its precise structure, confirmed by ¹H/¹³C NMR and HPLC analysis, ensures reliability for research applications. Ideal for Suzuki coupling reactions, fluorescent dye synthesis, and pharmaceutical development, this compound is supplied as a crystalline solid with ≥98% purity (GC). Store in a cool, dry place protected from light to maintain stability.

Properties

• CAS Number: 3164-13-4
• Complexity: 240
• IUPAC Name: 2-(4-bromophenyl)-1,3-benzoxazole
• InChI: InChI=1S/C13H8BrNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
• InChI Key: RBVHJNZMSBQFDK-UHFFFAOYSA-N
• Exact Mass: 272.97893
• Molecular Formula: C13H8BrNO
• Molecular Weight: 274.11
• SMILES: C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Br
• Topological: 26
• Monoisotopic Mass: 272.97893
• Synonyms: 2-(4-bromophenyl)benzo[d]oxazole, 2-(4-bromophenyl)benzoxazole, 2-(4-Bromophenyl)benzo(d)oxazole, 835-412-7, 3164-13-4, 2-(4-Bromo-phenyl)-benzooxazole, 2-(4-bromophenyl)-1,3-benzoxazole, Benzoxazole,2-(4-bromophenyl)-, MFCD00168898, SCHEMBL309125, DTXSID90511357, RBVHJNZMSBQFDK-UHFFFAOYSA-N, AKOS015901376, SB36546, AC-20986, AS-60158, SY122979, DB-027871, B5017, CS-0039100

Application

2-(4-Bromophenyl)benzo[d]oxazole serves as a key building block in the synthesis of OLED emitters and photoactive materials due to its rigid conjugated structure. Researchers utilize it in palladium-catalyzed cross-coupling reactions to create extended π-systems for optoelectronic devices. It also finds use in medicinal chemistry as a precursor for bioactive benzoxazole derivatives targeting kinase inhibition.

Safety and Hazards

GHS Hazard Statements

• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (50%)

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