1-Methyl-2-(trifluoromethoxy)benzene

Base Information

• Chemical Name: 1-Methyl-2-(trifluoromethoxy)benzene
• CAS No.: 42908-77-0
• Molecular Formula: C8H7F3O
• Molecular Weight: 176.138
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID40545309
• Nikkaji Number: J1.490.421B
• Wikidata: Q82422755
• Mol file: 42908-77-0.mol

Synonyms:1-methyl-2-(trifluoromethoxy)benzene;42908-77-0;2-TRIFLUOROMETHOXY TOLUENE;2-(Trifluoromethoxy)toluene;2-Trifluoromethoxytoluene;SCHEMBL257293;DTXSID40545309;JAVXXSXUCHWHEY-UHFFFAOYSA-N;SJXHLGIKWDFCOT-UHFFFAOYSA-N;CL8824;MFCD06410918;AKOS015842319;AS-75872;CS-0087883;4-[4-(4-pentylcyclohexyl)phenyl]cyclohexanone;BENZENE,1-METHYL-2-(TRIFLUOROMETHOXY)-;A826061

Chemical Property of 1-Methyl-2-(trifluoromethoxy)benzene

Chemical Property:

• Vapor Pressure: 13.5mmHg at 25°C
• Refractive Index: 1.436
• Boiling Point: 127.5 °C at 760 mmHg
• Flash Point: 36.6 °C
• PSA: 9.23000
• Density: 1.206 g/cm³
• LogP: 2.89360
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 176.04489933
• Heavy Atom Count: 12
• Complexity: 144

Purity/Quality:

98% ^*data from raw suppliers

1-Methyl-2-(trifluoromethoxy)benzene 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1OC(F)(F)F

Technology Process of 1-Methyl-2-(trifluoromethoxy)benzene

There total 6 articles about 1-Methyl-2-(trifluoromethoxy)benzene 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: 55.0%

α,α-difluoro(2-methylphenoxy)acetic acid → 1-methyl-2-(trifluoromethoxy)benzene (42908-77-0)

Guidance literature:

With selectfluor II; silver(I) iodide; In dichloromethane; water; at 80 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.orglett.6b01779

Reference yield: 52.0%

1-trifluoromethoxybenzene (456-55-3) + methyl iodide (74-88-4) → 1-methyl-2-(trifluoromethoxy)benzene (42908-77-0)

Guidance literature:

1-trifluoromethoxybenzene; With N,N,N,N,-tetramethylethylenediamine; sec.-butyllithium; In tetrahydrofuran; cyclohexane; at -75 ℃; for 2h;

methyl iodide; In tetrahydrofuran; cyclohexane; at -75 ℃; Further stages.;

DOI:10.1002/1099-0690(200102)2001:4<691::AID-EJOC691>3.0.CO;2-A

Reference yield:

3-methyl-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)-1H-benzo[d][1,2,3]triazol-3-ium trifluoromethanesulfonate + toluene (108-88-3,15644-74-3,16713-13-6) → p-methyl-α,α,α-trifluoromethoxybenzene (706-27-4) + m-methyl-α,α,α-trifluoromethoxybenzene (705-44-2) + 1-methyl-2-(trifluoromethoxy)benzene (42908-77-0)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 20 ℃; for 16h; Overall yield = 54 %Spectr.; regioselective reaction; Sealed tube; Irradiation;

DOI:10.1002/anie.201808495

upstream raw materials:

2-(trifluoroacetoxy)toluene

1-trifluoromethoxybenzene

methyl iodide

toluene

Downstream raw materials:

(2-methylphenyl)trimethylsilane