4-(Trifluoromethyl)benzaldehyde

Base Information

• Chemical Name: 4-(Trifluoromethyl)benzaldehyde
• CAS No.: 455-19-6
• Molecular Formula: C8H5F3O
• Molecular Weight: 174.122
• Hs Code.: 29130000
• European Community (EC) Number: 207-240-7
• DSSTox Substance ID: DTXSID0060016
• Nikkaji Number: J43.130C
• Wikidata: Q72511618
• ChEMBL ID: CHEMBL4473405
• Mol file: 455-19-6.mol

Synonyms:4-(trifluoromethyl)benzaldehyde;para-(trifluoromethyl)benzaldehyde

Chemical Property of 4-(Trifluoromethyl)benzaldehyde

Chemical Property:

• Appearance/Colour: Clear colorless to yellow liquid
• Vapor Pressure: 1.09mmHg at 25°C
• Melting Point: 1-2 °C
• Refractive Index: n20/D 1.463(lit.)
• Boiling Point: 176.4 °C at 760 mmHg
• Flash Point: 65.6 °C
• PSA: 17.07000
• Density: 1.293 g/cm³
• LogP: 2.51790
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• Solubility.: 1.5g/l
• Water Solubility.: Soluble in water. 1.5 g/L at 20°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.02924926
• Heavy Atom Count: 12
• Complexity: 156

Purity/Quality:

≥98% ^*data from raw suppliers

4-(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=CC(=CC=C1C=O)C(F)(F)F
• Uses: 4-(Trifluoromethyl)benzaldehyde is a reactant that has been used in the preparation of N,N''-(Arylmethylene)bisamides with cytotoxic activity as anti cancer agents.

Technology Process of 4-(Trifluoromethyl)benzaldehyde

There total 150 articles about 4-(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: 96.5%

1-(nitromethyl)-4-(trifluoromethyl)benzene (1098339-79-7) → 4-Trifluoromethylbenzaldehyde (455-19-6)

Guidance literature:

With ozone; In methanol; at 40 ℃; for 6h;

Reference yield: 90.0%

carbon monoxide (201230-82-2) + 4-Iodobenzotrifluoride (455-13-0) → 4-Trifluoromethylbenzaldehyde (455-19-6)

Guidance literature:

With triethylsilane; palladium diacetate; sodium hydrogencarbonate; sodium carbonate; at 20 ℃; for 18h; under 760.051 Torr;

DOI:10.1055/s-0036-1588930

Reference yield: 90.0%

1-trifluoromethyl-4-vinyl-benzene (402-50-6) → 4-Trifluoromethylbenzaldehyde (455-19-6)

Guidance literature:

With iron(III) trifluoromethanesulfonate; 2-((4R,5R)-1-((4-(tert-butyl)phenyl)sulfonyl)-4,5-diphenylimidazolidin-2-yl)-6-((4R,5R)-1-((4-(tert-butyl)phenyl)sulfonyl)-4,5-diphenylimidazolidin-2-yl)pyridine; oxygen; In 1,2-dichloro-ethane; at 70 ℃; for 6h; under 760.051 Torr; chemoselective reaction; Green chemistry;

DOI:10.1021/jacs.5b03956

upstream raw materials:

4-CF₃C₆H₄CN

4-trifluoromethyl-phenyl acetyl chloride

2-nitropropane

sodium ethanolate

Downstream raw materials:

1,3-dimethyl-5-(4-(trifluoromethyl)benzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione

1-(4-Trifluoromethyl-phenyl)-heptane-1,2-diol

1,4-dihydro-6-nitro-2-(4-trifluoromethylphenyl)-3H-pyrido<2,3-d>pyrimidin-4-one

2-[Hydroxy-(4-trifluoromethyl-phenyl)-methyl]-cyclohexanone

Refernces

• 1、 Cai, Junkai,Cai, Wei,Du, Zenggang,Duan, Chunying,He, Cheng,Ji, Guanfeng,Wei, Jianwei,Zhao, Liang. "A Metal–Organic Framework as a Multiphoton Excitation Regulator for the Activation of Inert C(sp3)?H Bonds and Oxygen". supporting information. . Retrieved 2021/11/27.
• 2、 Adler, Marc J.,Azam, Fawwaz,Raveenthrarajan, David. "Metal-free selective reduction of acid chlorides to aldehydes using 1-hydrosilatrane". supporting information. . Retrieved 2021/10/29.