2,4-Difluoro-3-methylbenzaldehyde

Base Information

• Chemical Name: 2,4-Difluoro-3-methylbenzaldehyde
• CAS No.: 847502-88-9
• Molecular Formula: C8H6F2O
• Molecular Weight: 156.132
• Hs Code.: 2913000090
• European Community (EC) Number: 642-676-5
• DSSTox Substance ID: DTXSID90478299
• Wikidata: Q72463377
• Mol file: 847502-88-9.mol

Synonyms:2,4-DIFLUORO-3-METHYLBENZALDEHYDE;847502-88-9;Benzaldehyde, 2,4-difluoro-3-methyl-;MFCD07777152;SCHEMBL584614;DTXSID90478299;MPOSIFXAXWZQED-UHFFFAOYSA-N;2,4-difluoro-3-methyl-benzaldehyde;CL8245;AKOS005255017;AM61656;DS-2080;CS-0153671;FT-0651176;EN300-6768764;J-507201;Z1201624179

Chemical Property of 2,4-Difluoro-3-methylbenzaldehyde

Chemical Property:

• Vapor Pressure: 0.363mmHg at 25°C
• Refractive Index: 1.513
• Boiling Point: 198.27 °C at 760 mmHg
• Flash Point: 73.534 °C
• PSA: 17.07000
• Density: 1.241 g/cm³
• LogP: 2.08570
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.03867113
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

97% ^*data from raw suppliers

2,4-Difluoro-3-methylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1F)C=O)F
• Uses: 2,4-Difluoro-3-methylbenzaldehyde is used in preparation of 5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine derivatives as orexin receptor antagonists.

Technology Process of 2,4-Difluoro-3-methylbenzaldehyde

There total 1 articles about 2,4-Difluoro-3-methylbenzaldehyde 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: 83.0%

1-bromo-2,4-difluoro-3-methylbenzene (221220-97-9) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2,4-difluoro-3-methylbenzaldehyde (847502-88-9)

Guidance literature:

1-bromo-2,4-difluoro-3-methylbenzene; N,N-dimethyl-formamide; With n-butyllithium; In tetrahydrofuran; hexanes; at -78 ℃; for 1.5h;

With ammonium chloride; In tetrahydrofuran; hexanes; water; at -78 - 20 ℃;

Reference yield: 78.0%

2,4-difluoro-3-methylbenzaldehyde (847502-88-9) → 2,4-difluoro-3-methyl-5-nitrobenzaldehyde

Guidance literature:

With sulfuric acid; nitric acid; at -10 ℃; for 2h;

Reference yield:

2,4-difluoro-3-methylbenzaldehyde (847502-88-9) → 4-amino-2-fluoro-3-methyl-5-nitrobenzaldehyde

Guidance literature:

Multi-step reaction with 2 steps

1: nitric acid; sulfuric acid / 3 h / -10 °C

2: ammonium hydroxide / tetrahydrofuran / 0.5 h / 0 - 20 °C

With ammonium hydroxide; sulfuric acid; nitric acid; In tetrahydrofuran;

DOI:10.1039/c8ta00704g

upstream raw materials:

1-bromo-2,4-difluoro-3-methylbenzene

N,N-dimethyl-formamide

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