2,4-Dichloro-1-(trifluoromethoxy)benzene

Base Information

• Chemical Name: 2,4-Dichloro-1-(trifluoromethoxy)benzene
• CAS No.: 451-85-4
• Molecular Formula: C7H3 Cl2 F3 O
• Molecular Weight: 231.001
• Hs Code.: 2909309090
• European Community (EC) Number: 813-674-3
• DSSTox Substance ID: DTXSID10371657
• Wikidata: Q82159067
• Mol file: 451-85-4.mol

Synonyms:2,4-dichloro-1-(trifluoromethoxy)benzene;451-85-4;1,3-Dichloro-4-(trifluoromethoxy)benzene;C7H3Cl2F3O;SCHEMBL9240089;DTXSID10371657;JYGSLPHFBUKVNC-UHFFFAOYSA-N;MFCD00041538;AKOS015850227;2,4-Dichloro-1-trifluoromethoxy-benzene;CS-0084864;FT-0606644;D74586;A826737

Chemical Property of 2,4-Dichloro-1-(trifluoromethoxy)benzene

Chemical Property:

• Boiling Point: 182.6°Cat760mmHg
• Flash Point: 64.2°C
• PSA: 9.23000
• Density: 1.502g/cm³
• LogP: 3.89200
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 229.9513046
• Heavy Atom Count: 13
• Complexity: 174

Purity/Quality:

97% ^*data from raw suppliers

2,4-Dichloro-1-(trifluoromethoxy)benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)OC(F)(F)F

Technology Process of 2,4-Dichloro-1-(trifluoromethoxy)benzene

There total 5 articles about 2,4-Dichloro-1-(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: 42.0%

2-(2,4-dichlorophenoxy)-2,2-difluoroacetic acid (328-03-0) → 2,4-dichloro-1-(trifluoromethoxy)benzene (451-85-4)

Guidance literature:

With xenon difluoride; In chloroform-d1; at 23 ℃; for 0.0833333h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.6b02208

Reference yield:

2-(3,5-bis(trifluoromethyl)phenyl)-4-nitro-1-(trifluoromethoxy)-6-(trifluoromethyl)-1H-benzo[d]imidazole + 1,3-Dichlorobenzene (541-73-1) → 2,4-dichloro-1-(trifluoromethoxy)benzene (451-85-4) + 1,3-dichloro-2-(trifluoromethoxy)benzene (97608-49-6)

Guidance literature:

With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; In acetonitrile; at 23 ℃; for 16h; Overall yield = 61 %Spectr.; regioselective reaction; Sealed tube; Irradiation;

DOI:10.1002/anie.201800598

Reference yield:

ethyl 2-(2,4-dichlorophenoxy)-2,2-difluoroacetate (889-02-1) → 2,4-dichloro-1-(trifluoromethoxy)benzene (451-85-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / methanol; tetrahydrofuran; water / 23 °C / Inert atmosphere

2: xenon difluoride / chloroform-d1 / 0.08 h / 23 °C / Inert atmosphere; Sealed tube

With xenon difluoride; sodium hydroxide; In tetrahydrofuran; methanol; chloroform-d1; water;

DOI:10.1021/acs.orglett.6b02208

upstream raw materials:

2,4-dichloro-1-trichloromethoxy-benzene

2-(2,4-dichlorophenoxy)-2,2-difluoroacetic acid

ethyl 2-(2,4-dichlorophenoxy)-2,2-difluoroacetate

1,3-Dichlorobenzene

Downstream raw materials:

1-trifluoromethoxybenzene

2.4-Dimethoxy-5-amino-ω.ω.ω-trifluor-anisol

2,4-Dichlor-5-amino-ω,ω,ω-trifluor-anisol

2,4-Dimethoxy-5-nitro-ω,ω,ω-trifluor-anisol