5-[3-(Trifluoromethyl)phenyl]-2-furaldehyde

Base Information

• Chemical Name: 5-[3-(Trifluoromethyl)phenyl]-2-furaldehyde
• CAS No.: 52130-30-0
• Molecular Formula: C12H7F3O2
• Molecular Weight: 240.182
• Hs Code.: 2932190090
• European Community (EC) Number: 624-236-4
• DSSTox Substance ID: DTXSID80352256
• Nikkaji Number: J1.553.908I
• Wikidata: Q82129298
• ChEMBL ID: CHEMBL4444798
• Mol file: 52130-30-0.mol

Synonyms:52130-30-0;5-[3-(trifluoromethyl)phenyl]-2-furaldehyde;5-[3-(trifluoromethyl)phenyl]furan-2-carbaldehyde;5-(3-(trifluoromethyl)phenyl)furan-2-carbaldehyde;5-(3-trifluoromethyl-phenyl)-furan-2-carbaldehyde;5-(3-trifluoromethylphenyl)furan-2-carboxaldehyde;5-[3-(Trifluoromethyl)phenyl]furfural;5-(3-Trifluoromethyl-phenyl)furan-2-carbaldehyde;SCHEMBL1199113;CHEMBL4444798;DTXSID80352256;BBL012534;MFCD00274241;STK096837;AKOS000108240;SB61053;VS-03377;BB 0222889;CS-0116930;FT-0619890;5-[3-(Trifluoromethyl)phenyl]furfural, 97%;EN300-129161;F77554;AG-690/09015051;5-(3-(trifluoromethyl)phenyl)furan-2-carboxaldehyde;5-(3-Trifluoromethyl-phenyl)-furan-2-carbalde hyde;5-[(3-trifluoromethyl)phenyl]furan-2-carboxaldehyde;Z57603653

Chemical Property of 5-[3-(Trifluoromethyl)phenyl]-2-furaldehyde

Chemical Property:

• Vapor Pressure: 0.000219mmHg at 25°C
• Melting Point: 64-66oC(lit.)
• Boiling Point: 326.2oC at 760 mmHg
• Flash Point: 151.1oC
• PSA: 30.21000
• Density: 1.314g/cm3
• LogP: 3.77790
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 240.03981395
• Heavy Atom Count: 17
• Complexity: 277

Purity/Quality:

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

5-[3-(Trifluoromethyl)phenyl]furan-2-carbaldehyde ^*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=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)C=O

Technology Process of 5-[3-(Trifluoromethyl)phenyl]-2-furaldehyde

There total 5 articles about 5-[3-(Trifluoromethyl)phenyl]-2-furaldehyde 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: 91.0%

furfural (98-01-1) + 3-trifluoromethylaniline (98-16-8) → 5-[3-(trifluoromethyl)phenyl]furan-2-carbaldehyde (52130-30-0)

Guidance literature:

3-trifluoromethylaniline; With hydrogenchloride; sodium nitrite; In water; at 0 - 110 ℃; for 0.333333h;

furfural; In water; acetone; at 0 ℃; for 0.25h;

With copper dichloride; In water; acetone; at 0 - 20 ℃; for 14h;

DOI:10.1016/j.bmc.2012.08.062

Reference yield: 88.0%

5-bromo-2-furancarboxaldehyde (1899-24-7) + (meta-(trifluoromethyl)phenyl)boronic acid (1423-26-3) → 5-[3-(trifluoromethyl)phenyl]furan-2-carbaldehyde (52130-30-0)

Guidance literature:

With potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); Tedicyp; In xylene; at 130 ℃; for 20h;

DOI:10.1016/S0040-4039(01)01049-8

Reference yield: 81.0%

5-formylfurane-2-boronic acid (27329-70-0) + m-trifluoromethylphenyl iodide (401-81-0) → 5-[3-(trifluoromethyl)phenyl]furan-2-carbaldehyde (52130-30-0)

Guidance literature:

With copper(I) thiophene-2-carboxylate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; at 20 ℃; for 12h;

DOI:10.1021/ol010060p

upstream raw materials:

furfural

3-trifluoromethylaniline

m-trifluoromethylphenyl iodide

5-formylfurane-2-boronic acid

Downstream raw materials:

5-(3-Trifluoromethyl-phenyl)-furan-2-carbaldehyde oxime

(2E)-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}propenoic acid

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