5-(Bromomethyl)-3-(4-methylphenyl)-1,2-oxazole

Base Information

• Chemical Name: 5-(Bromomethyl)-3-(4-methylphenyl)-1,2-oxazole
• CAS No.: 129135-66-6
• Molecular Formula: C11H10BrNO
• Molecular Weight: 252.11
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30440814
• Wikidata: Q82257235
• Mol file: 129135-66-6.mol

Synonyms:129135-66-6;5-(bromomethyl)-3-(4-methylphenyl)-1,2-oxazole;5-(Bromomethyl)-3-(p-tolyl)isoxazole;5-BROMOMETHYL-3-P-TOLYL-ISOXAZOLE;5-(bromomethyl)-3-(4-methylphenyl)isoxazole;5-(Bromomethyl)-3-p-tolylisoxazole;SCHEMBL8576421;DTXSID30440814;AKOS009292434;AB27213;EN300-37521;5-(Bromomethyl)-3-p-tolylisoxazole, AldrichCPR;J-005652;Z381542692

Chemical Property of 5-(Bromomethyl)-3-(4-methylphenyl)-1,2-oxazole

Chemical Property:

• PSA: 26.03000
• LogP: 3.54490
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 250.99458
• Heavy Atom Count: 14
• Complexity: 180

Purity/Quality:

98%Min ^*data from raw suppliers

5-(Bromomethyl)-3-(p-tolyl)isoxazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2=NOC(=C2)CBr

Technology Process of 5-(Bromomethyl)-3-(4-methylphenyl)-1,2-oxazole

There total 5 articles about 5-(Bromomethyl)-3-(4-methylphenyl)-1,2-oxazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

p-methylbenzaldehyde oxime (3235-02-7,3717-15-5,3717-16-6,140461-26-3,140461-27-4) + N-hydroxy-4-methylbenzenecarboximidoyl chloride (36288-37-6) + propargyl bromide (106-96-7) → 5-(bromomethyl)-3-(p-tolyl)isoxazole (129135-66-6)

Guidance literature:

p-methylbenzaldehyde oxime; With N-chloro-succinimide; In N,N-dimethyl-formamide; at 65 ℃; for 0.25h;

N-hydroxy-4-methylbenzenecarboximidoyl chloride; propargyl bromide; With potassium hydrogencarbonate; In water; at 20 ℃;

DOI:10.1007/s11696-021-02009-8

Reference yield: 72.0%

N-hydroxy-4-methylbenzenecarboximidoyl chloride (36288-37-6) + propargyl bromide (106-96-7) → 5-(bromomethyl)-3-(p-tolyl)isoxazole (129135-66-6)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; water; at 0 ℃; for 24h;

DOI:10.1016/j.tet.2021.132153

Reference yield: 69.0%

4-bromo-3-chloro-1-p-tolyl-but-2-en-1-one → 5-(bromomethyl)-3-(p-tolyl)isoxazole (129135-66-6)

Guidance literature:

With hydroxylamine hydrochloride; In methanol; at 65 - 70 ℃; for 6h;

DOI:10.1007/s11178-005-0314-8

upstream raw materials:

p-methylbenzaldehyde oxime

propargyl bromide

N-hydroxy-4-methylbenzenecarboximidoyl chloride

Downstream raw materials:

5-bromomethyl-3-(p-bromomethylphenyl)isoxazole

C₁₁H₁₀N₄O

2-(3-(p-tolyl)isoxazol-5-yl)acetonitrile

5-mercaptomethyl-3-(p-mercaptomethylphenyl)isoxazole

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