4-Bromo-2,5-dimethylbenzoic acid

Base Information

• Chemical Name: 4-Bromo-2,5-dimethylbenzoic acid
• CAS No.: 276677-03-3
• Molecular Formula: C₉H₉BrO₂
• Molecular Weight: 229.073
• European Community (EC) Number: 869-561-4
• Mol file: 276677-03-3.mol

Synonyms:4-bromo-2,5-dimethylbenzoic acid;276677-03-3;SCHEMBL2796102;4-bromo-2,5-dimethylbenzoicacid;PYZYBJKFYYDWPH-UHFFFAOYSA-N;BLA67703;MFCD01846558;AKOS004908293;CS-0194048;E89603;EN300-124157;Z1203658888

Chemical Property of 4-Bromo-2,5-dimethylbenzoic acid

Chemical Property:

• Melting Point: 171.5-172.5 °C
• Boiling Point: 321.2±30.0 °C(Predicted)
• PKA: 3.69±0.25(Predicted)
• Density: 1.520±0.06 g/cm3(Predicted)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 227.97859
• Heavy Atom Count: 12
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

4-Bromo-2,5-dimethylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1Br)C)C(=O)O

Technology Process of 4-Bromo-2,5-dimethylbenzoic acid

There total 10 articles about 4-Bromo-2,5-dimethylbenzoic acid 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: 60.0%

di-tert-butyl peroxide (110-05-4) + 4-bromo-3-methylbenzoic acid (7697-28-1) → 4-bromo-2,5-dimethylbenzoic acid (276677-03-3)

Guidance literature:

With potassium acetate; palladium diacetate; at 80 ℃; for 24h; under 760.051 Torr;

Reference yield:

2,5-dibromo-p-xylene (1074-24-4) → 4-bromo-2,5-dimethylbenzoic acid (276677-03-3)

Guidance literature:

With hydrogenchloride; n-butyllithium; In hexane;

Reference yield:

4-bromo-2,5-dimethylbenzonitrile (292037-85-5) → 4-bromo-2,5-dimethylbenzoic acid (276677-03-3)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01312a062

upstream raw materials:

1-bromo-2,4,5-trimethylbenzene

bromo-4 dimethyl-2,5 benzaldehyde

4-bromo-2,5-dimethylbenzonitrile

nitric acid

Downstream raw materials:

4-bromo-2,5-dimethyl-3,6-dinitro-benzoic acid

4-bromo-2-ethoxycarbonylmethyl-5-methyl-benzoic acid

4-bromo-2.5-dimethylbenzoic acid chloride

3-bromo-1,4-dimethyl-2,5-dinitro-benzene

Refernces

• 1、 Lv, Weiwei,Wen, Si,Liu, Jing,Cheng, Guolin. "Palladium-Catalyzed ortho-C-H Methylation of Benzoic Acids". . p. 9786 - 9791. Retrieved 2019/08/26.