Description

6-Bromo-2-methyl-1,3-benzoxazole (CAS No. 151230-42-1) is a high-purity heterocyclic organic compound with the molecular formula C₈H₆BrNO. This brominated benzoxazole derivative features a methyl group at the 2-position, making it a valuable intermediate in pharmaceutical and agrochemical research. With a molecular weight of 212.05 g/mol, it is a white to off-white crystalline solid that is soluble in common organic solvents such as DMSO, methanol, and dichloromethane. Its structural motif is widely utilized in medicinal chemistry for the synthesis of bioactive molecules, particularly in the development of kinase inhibitors and antimicrobial agents. Suitable for laboratory use only, this compound is rigorously tested for purity (typically ≥95% by HPLC or GC analysis) and is packaged under inert conditions to ensure stability.

Properties

• CAS Number: 151230-42-1
• Complexity: 153
• IUPAC Name: 6-bromo-2-methyl-1,3-benzoxazole
• InChI: InChI=1S/C8H6BrNO/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
• InChI Key: ZCGXHOLCXPKKBO-UHFFFAOYSA-N
• Exact Mass: 210.96328
• Molecular Formula: C8H6BrNO
• Molecular Weight: 212.04
• SMILES: CC1=NC2=C(O1)C=C(C=C2)Br
• Topological: 26
• Monoisotopic Mass: 210.96328
• Synonyms: 6-BROMO-2-METHYL-1,3-BENZOXAZOLE, 802-981-8, 6-Bromo-2-methylbenzo[d]oxazole, 151230-42-1, 6-BROMO-2-METHYLBENZOXAZOLE, 6-BROMO-2-METHYLBENZODOXAZOLE, MFCD06659628, 6-Bromo-2-methylbenzo(d)oxazole, Benzoxazole, 6-bromo-2-methyl-, 6-bromo-methyl-benzooxazole, 6-bromo-2-methyl-benzoxazole, SCHEMBL353596, SCHEMBL27629590, DTXSID50434518, ZCGXHOLCXPKKBO-UHFFFAOYSA-N, 6-Bromo-2-methylbenzoxazole, 97%, AKOS016001783, AB25987, FS-3631, SY113367, DB-063884, CS-0006594, EN300-97687

Application

6-Bromo-2-methyl-1,3-benzoxazole serves as a key building block in organic synthesis, particularly for constructing benzoxazole-based pharmacophores. It is employed in the development of potential drug candidates targeting inflammatory and infectious diseases. Researchers also utilize this compound in material science for designing fluorescent probes and optoelectronic materials. Its reactivity enables functionalization at the bromine site for cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig couplings.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H335 (97.6%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Dam. 1 (97.6%)
• STOT SE 3 (97.6%)

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