4-BROMO-3-METHYL-BENZALDEHYDE

Base Information

• Chemical Name: 4-BROMO-3-METHYL-BENZALDEHYDE
• CAS No.: 78775-11-8
• Molecular Formula: C8H7BrO
• Molecular Weight: 199.047
• Hs Code.: 2913000090
• European Community (EC) Number: 801-786-5
• DSSTox Substance ID: DTXSID00448403
• Nikkaji Number: J1.116.670I
• Wikidata: Q72446631
• Mol file: 78775-11-8.mol

Synonyms:4-Bromo-3-methylbenzaldehyde;m-Tolualdehyde,4-bromo- (7CI);

Chemical Property of 4-BROMO-3-METHYL-BENZALDEHYDE

Chemical Property:

• Melting Point: 114-116ºC
• Boiling Point: 262.166 °C at 760 mmHg
• Flash Point: 95.888 °C
• PSA: 17.07000
• Density: 1.49 g/cm³
• LogP: 2.57000
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: Acetonitrle (Sparingly), Chloroform (Slightly), DMSO (Sparingly), Methanol (Spar
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 197.96803
• Heavy Atom Count: 10
• Complexity: 124

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Bromo-3-methylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C=O)Br
• Uses: 4-Bromo-3-methylbenzaldehyde can be involved in determining conformational landscape of σ and π coupling Using para-phenylene and "Aviram-Ratner" bridges. Tetrahydroquinoline derivatives as opioid receptor antagonists.

Technology Process of 4-BROMO-3-METHYL-BENZALDEHYDE

There total 11 articles about 4-BROMO-3-METHYL-BENZALDEHYDE 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: 96.0%

4-bromo-3-methylbenzylalcohol (149104-89-2) → 3-methyl-4-bromobenzaldehyde (78775-11-8)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide; triethylamine; In dichloromethane; at -78 - 20 ℃; for 2h;

DOI:10.1021/jm0600904

Reference yield: 85.0%

4-bromo-3-methylbenzonirtile (41963-20-6) → 3-methyl-4-bromobenzaldehyde (78775-11-8)

Guidance literature:

With diisobutylaluminium hydride; In dichloromethane; at -5 ℃; for 2h;

Reference yield: 67.0%

4-Bromo-3-methylbenzoic acid methyl ester (148547-19-7) → 3-methyl-4-bromobenzaldehyde (78775-11-8)

Guidance literature:

4-Bromo-3-methylbenzoic acid methyl ester; With diisobutylaluminium hydride; In dichloromethane; at 0 - 20 ℃; for 4h; Inert atmosphere;

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In dimethyl sulfoxide; at 20 ℃; for 3h;

upstream raw materials:

4-bromo-3-methylbenzonirtile

formaldoxime

amino-5-bromo-2-toluene

4-bromo-3-methylbenzylalcohol

Downstream raw materials:

4-Brom-3-methyl-zimtsaeure

3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-{4-[(S)-5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-methylphenylsulfanyl}-N-(2,2,2-trifluoroethyl)acetamide

{4-[5-(3,5-dichlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-3-yl]-2-methylphenylsulfanyl}acetic acid

Refernces

• 1、 Kress, Brian J.,Kim, Dong Hyun,Mayo, Jared R.,Farris, Jeffery T.,Heck, Benjamin,Sarver, Jeffrey G.,Andy, Divya,Trendel, Jill A.,Heck, Bruce E.,Erhardt, Paul W.. "Synthesis and Evaluation of PPARδAgonists That Promote Osteogenesis in a Human Mesenchymal Stem Cell Culture and in a Mouse Model of Human Osteoporosis". . p. 6996 - 7032. Retrieved 2021/05/29.
• 2、 -. "SELECTIVE FLUORESCENT PROBE FOR ALDEHYDE DEHYDROGENASE". Paragraph 0237. . Retrieved 2020/07/14.