3-Bromo-4-methylbenzoyl chloride

Base Information

• Chemical Name: 3-Bromo-4-methylbenzoyl chloride
• CAS No.: 21900-33-4
• Molecular Formula: C8H6BrClO
• Molecular Weight: 233.492
• Hs Code.: 2916399090
• European Community (EC) Number: 673-231-3
• DSSTox Substance ID: DTXSID801301906
• Mol file: 21900-33-4.mol

Synonyms:3-bromo-4-methylbenzoyl chloride;21900-33-4;3-Bromo-4-methyl-benzoyl chloride;3-bromo-4-methyl benzoyl chloride;3-bromo-4-methylbenzoic acid chloride;SCHEMBL1708334;3-Bromo-4-methylbenzoylchloride;3-bromo4-methylbenzoyl chloride;LQBIFQKBCLOXHC-UHFFFAOYSA-N;DTXSID801301906;MFCD03424708;AKOS017550175;SY316066

Chemical Property of 3-Bromo-4-methylbenzoyl chloride

Chemical Property:

• Boiling Point: 281.9 °C at 760 mmHg
• Flash Point: 124.3 °C
• PSA: 17.07000
• Density: 1.574 g/cm³
• LogP: 3.13650
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 231.92906
• Heavy Atom Count: 11
• Complexity: 160

Purity/Quality:

98%min ^*data from raw suppliers

3-Bromo-4-methyl-benzoylchloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)Cl)Br

Technology Process of 3-Bromo-4-methylbenzoyl chloride

There total 4 articles about 3-Bromo-4-methylbenzoyl chloride 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: 97.0%

3-bromo-4-methylbenzoic acid (7697-26-9) → 3-bromo-4-methylbenzoyl chloride (21900-33-4)

Guidance literature:

With oxalyl dichloride; at 80 ℃; for 3h;

DOI:10.1021/acs.jmedchem.6b01862

Reference yield:

3-bromo-4-methylbenzoic acid (7697-26-9) → 3-bromo-4-methylbenzoyl chloride (21900-33-4) + 4-benzoyl-2-bromotoluene (321879-67-8)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide;

Reference yield:

4-bromo-3-methylbenzoic acid (7697-28-1) → 3-bromo-4-methylbenzoyl chloride (21900-33-4)

Guidance literature:

With thionyl chloride;

upstream raw materials:

3-bromo-4-methylbenzoic acid

4-bromo-3-methylbenzoic acid

methyl 3-bromo-4-methylbenzoate

Downstream raw materials:

4-methyl-N-(4-morpholin-4-yl-phenyl)-3-piperazin-1-yl-benzamide

4-[2-methyl-5-(4-morpholin-4-yl-phenylcarbamoyl)-phenyl]-piperazine-1-carboxylic acid tert-butyl ester

4-[2-methyl-5-(4-morpholin-4-yl-phenylcarbamoyl)-phenyl]-piperazine-1-carboxylic acid phenylamide

4-[2-methyl-5-(4-morpholin-4-yl-phenylcarbamoyl)-phenyl]-piperazine-1-carboxylic acid benzylamide

Refernces

• 1、 -. "RECEPTOR TYROSINE KINASE INHIBITORS FOR TREATMENT OF PROTEIN KINASE MODULATION-RESPONSIVE DISEASE OR DISORDER". Page/Page column 58; 59; 71; 72; 74; 75; 77; 78. . Retrieved 2021/03/19.
• 2、 -. "2-OXO-2,3-DIHYDRO-1H-IMIDAZO[4,5-B]PYRIDIN-6-YL)-4-METHYLBENZAMIDE DERIVATIVES AND SIMILAR COMPOUNDS AS RIPK2 INHIBITORS FOR TREATING E.G. AUTOIMMUNE DISEASES". Paragraph 0332-0333. . Retrieved 2020/10/20.