3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde

Base Information

• Chemical Name: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
• CAS No.: 261763-02-4
• Molecular Formula: C8H3ClF4O
• Molecular Weight: 226.558
• Hs Code.: 29130000
• European Community (EC) Number: 620-648-3
• DSSTox Substance ID: DTXSID40352999
• Wikidata: Q82130443
• Mol file: 261763-02-4.mol

Synonyms:3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde;261763-02-4;Benzaldehyde, 3-chloro-2-fluoro-5-(trifluoromethyl)-;3-chloro-2-fluoro-5-trifluoromethyl-benzaldehyde;SCHEMBL660134;DTXSID40352999;MFCD01631510;AKOS015848532;PS-7761;CS-0102171;FT-0615329;3-Chloro-2-fluoro-5-trifluoromethylbenzaldehyde;3-chloro-5-trifluoromethyl-2-fluorobenzaldehyde;A818276;J-016304;3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde, 96%;5-Chloro-6,alpha,alpha,alpha-tetrafluoro-m-tolualdehyde

Chemical Property of 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde

Chemical Property:

• Vapor Pressure: 0.401mmHg at 25°C
• Refractive Index: n20/D 1.476(lit.)
• Boiling Point: 196.3 °C at 760 mmHg
• Flash Point: 72.5 °C
• PSA: 17.07000
• Density: 1.502 g/cm³
• LogP: 3.31040
• Storage Temp.: Sealed in dry,Room Temperature
• Sensitive.: Air Sensitive
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 225.9808551
• Heavy Atom Count: 14
• Complexity: 218

Purity/Quality:

99% ^*data from raw suppliers

3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C=O)F)Cl)C(F)(F)F

Technology Process of 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde

There total 2 articles about 3-Chloro-2-fluoro-5-(trifluoromethyl)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: 77.1%

sodium (3-chloro-2-fluoro-5-trifluoromethyl-phenyl)-hydroxy-methanesulfonate (1198578-80-1) → 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde (261763-02-4)

Guidance literature:

With water; sodium hydroxide; In dichloromethane; for 2h; Product distribution / selectivity;

Reference yield: 71.9%

3-chloro-4-fluoro benzotrifluoride (78068-85-6) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde (261763-02-4)

Guidance literature:

3-chloro-4-fluoro benzotrifluoride; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.833333h;

N,N-dimethyl-formamide; In tetrahydrofuran; at -78 - 0 ℃;

With water; citric acid; In tetrahydrofuran; at 0 ℃; Product distribution / selectivity;

Reference yield: 93.8%

3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde (261763-02-4) → 3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid (129931-45-9)

Guidance literature:

3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde; With potassium permanganate; In water; acetone; for 0.5h;

With hydrogenchloride; In water; pH=1; Product distribution / selectivity;

upstream raw materials:

3-chloro-4-fluoro benzotrifluoride

N,N-dimethyl-formamide

sodium (3-chloro-2-fluoro-5-trifluoromethyl-phenyl)-hydroxy-methanesulfonate

Downstream raw materials:

tert-butyl 2,6,6-trimethyl-4-(2-fluoro-3-chloro-5-trifluoromethylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

tert-butyl 2,7,7-trimethyl-4-(2-fluoro-3-chloro-5-trifluoromethylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

allyl 2,6,6-trimethyl-4-(2-fluoro-3-chloro-5-trifluoromethylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

allyl 2,7,7-trimethyl-4-(2-fluoro-3-chloro-5-trifluoromethylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Refernces