2-(TRIFLUOROMETHOXY)BENZALDEHYDE

Base Information

• Chemical Name: 2-(TRIFLUOROMETHOXY)BENZALDEHYDE
• CAS No.: 94651-33-9
• Molecular Formula: C8H5F3O2
• Molecular Weight: 190.122
• Hs Code.: 29130000
• European Community (EC) Number: 627-011-9
• DSSTox Substance ID: DTXSID60915383
• Nikkaji Number: J267.481E
• Wikidata: Q72511260
• ChEMBL ID: CHEMBL4536848
• Mol file: 94651-33-9.mol

Synonyms:2-(Trifluoromethoxy)benzaldehyde;Benzaldehyde, 2-(trifluoromethoxy)-;

Chemical Property of 2-(TRIFLUOROMETHOXY)BENZALDEHYDE

Chemical Property:

• Appearance/Colour: Colorless to pale yellow liquid
• Vapor Pressure: 0.63mmHg at 25°C
• Refractive Index: n20/D 1.454(lit.)
• Boiling Point: 187.5 °C at 760 mmHg
• Flash Point: 65.7 °C
• PSA: 26.30000
• Density: 1.343 g/cm³
• LogP: 2.39770
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Air Sensitive
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.02416388
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

2-(Trifluoromethoxy)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=C(C(=C1)C=O)OC(F)(F)F
• Uses: 2-(Trifluoromethoxy)benzaldehyde may be used in the synthesis of tert-butyl N-[4-chloro-2-[α-hydroxy-α-2-(trifluoromethoxy)phenyl]]carbamate.

Technology Process of 2-(TRIFLUOROMETHOXY)BENZALDEHYDE

There total 4 articles about 2-(TRIFLUOROMETHOXY)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:

3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)-1H-benzo[d][1,2,3]triazol-3-ium trifluoromethanesulfonate + benzaldehyde (100-52-7) → p-trifluoromethoxybenzaldehyde (659-28-9) + 2-(trifluoromethoxy)benzaldehyde (94651-33-9) + 3-(trifluoromethoxy)benzaldehyde (52771-21-8,50823-91-1)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20 ℃; for 1h; Overall yield = 57 percentSpectr.; Inert atmosphere; Flow reactor; Irradiation;

DOI:10.3762/bjoc.16.111

Reference yield:

4-cyano-1- (trifluoromethoxy)pyridin-1-ium bis((trifluoromethyl)sulfonyl)amide + benzaldehyde (100-52-7) → p-trifluoromethoxybenzaldehyde (659-28-9) + 2-(trifluoromethoxy)benzaldehyde (94651-33-9) + 3-(trifluoromethoxy)benzaldehyde (52771-21-8,50823-91-1)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20 ℃; for 1h; Overall yield = 47 %Spectr.; Sealed tube; Inert atmosphere; Irradiation;

DOI:10.1002/anie.201806296

Reference yield:

bis(trifluoromethyl)peroxide (927-84-4) + benzaldehyde (100-52-7) → p-trifluoromethoxybenzaldehyde (659-28-9) + 2-(trifluoromethoxy)benzaldehyde (94651-33-9) + 3-(trifluoromethoxy)benzaldehyde (52771-21-8,50823-91-1)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20 ℃; for 16h; Reagent/catalyst; Overall yield = 63 percentSpectr.; regioselective reaction; Inert atmosphere; Irradiation;

DOI:10.1002/chem.202101621

upstream raw materials:

2-[o-(trifluoromethoxy)phenyl]glyoxylic acid

benzaldehyde

bis(trifluoromethyl)peroxide

Downstream raw materials:

5-chloro-2-methoxybenzaldehyde

tert-butyl N-[4-chloro-2-[α-hydroxy-α-(2-trifluoromethoxyphenyl)methyl]phenyl]carbamate

4-(toluene-4-sulfonyl)-5-(2-trifluoromethoxy-phenyl)-4,5-dihydro-oxazole