3,4-Difluorobenzaldehyde

Base Information

• Chemical Name: 3,4-Difluorobenzaldehyde
• CAS No.: 34036-07-2
• Molecular Formula: C7H4F2O
• Molecular Weight: 142.105
• Hs Code.: 29124990
• European Community (EC) Number: 422-180-3,608-940-9
• DSSTox Substance ID: DTXSID00343186
• Nikkaji Number: J713.117H
• Wikidata: Q72462391
• Mol file: 34036-07-2.mol

Synonyms:3,4-Difluorobenzaldehyde;34036-07-2;MFCD00010328;Benzaldehyde, 3,4-difluoro-;3,4 difluorobenzaldehyde;3,4-diflourobenzaldehyde;3.4-difluorobenzaldehyde;3,4-difluoro-benzaldehye;3,4-difluro-benzaldehyde;3, 4-difluorobenzaldehyde;3,4-difluoro benzaldehyde;3,4-difluoro-benzaldehyde;3,4-difluorobenz-aldehyde;3,4-di-fluoro-benzaldehyde;SCHEMBL48607;3,4-Difluorobenzaldehyde, 97%;DTXSID00343186;AKOS000120438;AC-3835;CS-W008607;PS-9014;SY001586;AM20060047;D2340;FT-0614274;EN300-20340;J-511152;F2190-0603;Z104477800

Chemical Property of 3,4-Difluorobenzaldehyde

Chemical Property:

• Appearance/Colour: Light yellow clear liquid
• Vapor Pressure: 0.00559mmHg at 25°C
• Refractive Index: n20/D 1.5(lit.)
• Boiling Point: 185.1 °C at 760 mmHg
• Flash Point: 65.6 °C
• PSA: 17.07000
• Density: 1.297 g/cm³
• LogP: 1.77730
• Storage Temp.: Store below +30°C.
• Sensitive.: Air Sensitive
• Solubility.: 3.962g/l
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 142.02302107
• Heavy Atom Count: 10
• Complexity: 127

Purity/Quality:

99% ^*data from raw suppliers

3,4-Difluorobenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=O)F)F
• Uses: 3,4-Difluorobenzaldehyde is used in the synthesis of fluorine-substituted analogs of Curcumin (C838500), as chemopreventive and/or therapeutic agents against cancers and/or against the development of drug-resistant cancer. 3,4-Difluorobenzaldehyde was used in the synthesis of 3-benzylidene 20,29-dihydrobetulinic acid derivatives. Metabolic

Technology Process of 3,4-Difluorobenzaldehyde

There total 14 articles about 3,4-Difluorobenzaldehyde 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: 96.2%

1-bromo-3,4-difluorobenzene (348-61-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3,4 difluorobenzaldehyde (34036-07-2)

Guidance literature:

1-bromo-3,4-difluorobenzene; With magnesium; 3,4-difluorophenylmagnesium bromide; In tetrahydrofuran; toluene; at 0.7 - 30 ℃; for 1h; Inert atmosphere; Molecular sieve;

N,N-dimethyl-formamide; In tetrahydrofuran; toluene; at 10 - 15 ℃; for 1.5h; Reagent/catalyst; Solvent; Temperature; Molecular sieve; Inert atmosphere;

Reference yield: 86.0%

isopropyl chloride (75-29-6) + 1-bromo-3,4-difluorobenzene (348-61-8) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3,4 difluorobenzaldehyde (34036-07-2)

Guidance literature:

isopropyl chloride; With iodine; magnesium; In tetrahydrofuran; at 20 - 40 ℃; for 5.66667h; Inert atmosphere;

1-bromo-3,4-difluorobenzene; In tetrahydrofuran; at 0 - 10 ℃;

N,N-dimethyl-formamide; In tetrahydrofuran; at 0 - 10 ℃; for 0.666667h;

Reference yield: 69.0%

C14H8F4O → 3,4-Difluorobenzonitrile (64248-62-0) + 3,4 difluorobenzaldehyde (34036-07-2)

Guidance literature:

With sodium azide; copper(II) choride dihydrate; oxygen; In N,N-dimethyl-formamide; at 100 ℃; for 10h; Schlenk technique; Sealed tube;

DOI:10.1039/c5cc00360a

upstream raw materials:

1-bromo-3,4-difluorobenzene

formic acid ethyl ester

ortho-difluorobenzene

water

Downstream raw materials:

-(3,4-Difluoro-phenyl)-N,N'-bis-[1,3,4]thiadiazol-2-yl-methanediamine

5-[2-(3,4-Difluorophenyl)ethenyl]-2,2-dimethyl-3(2H)-furanone

1,2-Bis-(3,4-difluoro-phenyl)-N,N'-bis-[1-(3,4-difluoro-phenyl)-meth-(E)-ylidene]-ethane-1,2-diamine

1-(3',4'-difluorophenyl)-1H,3H-thiazolo<3,4-a>benzimidazole

Refernces

Development of a practical route for the manufacture of N-[5-(3-lmidazol-1-yl-4-methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]acetamide

10.1021/op700222r

The research focuses on the development of an efficient synthetic route for the manufacture of N-[5-(3-Imidazol-1-yl-4methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]acetamide, a potent candidate for respiratory treatments, specifically aimed at asthma. The new synthesis route addresses toxicity and safety issues from the original process by utilizing a key Darzens condensation and α,β-epoxide rearrangement, enhancing the practicality, robustness, and streamlining of the manufacturing process. The experiments involved a series of chemical reactions, including SNAr reactions, Henry condensation, reduction of nitro compounds, and the formation of heterocyclic moieties. Reactants such as 3,4-difluorobenzaldehyde, sodium methylsulfinate, nitroethane, and various other reagents were used. The analyses included monitoring reaction temperatures, yields, purities, and the use of techniques like NMR spectroscopy and high-resolution mass spectrometry (HRMS) to characterize the intermediates and final products. The study also explored alternative solvent systems and conditions to improve the overall yield and safety of the process.

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