1-(3-Bromo-4-fluorophenyl)-2,2,2-trifluoroethanone

Base Information

• Chemical Name: 1-(3-Bromo-4-fluorophenyl)-2,2,2-trifluoroethanone
• CAS No.: 150698-74-1
• Molecular Formula: C8H3 Br F4 O
• Molecular Weight: 271.0067
• Hs Code.: 2914790090
• European Community (EC) Number: 812-618-5
• DSSTox Substance ID: DTXSID80601574
• Wikidata: Q82498321
• Mol file: 150698-74-1.mol

Synonyms:150698-74-1;1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethanone;1-(3-Bromo-4-fluoro-phenyl)-2,2,2-trifluoro-ethanone;3'-bromo-4',2,2,2-tetrafluoroacetophenone;3'-BROMO-4',2,2,2-TETRAFLUOROACETOPHENONE 98;1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethan-1-one;3-bromo-4,alpha,alpha,alpha-tetrafluoroacetophenone;3/'-BROMO-4/',2,2,2-TETRAFLUOROACETOPHENONE 98;2-Bromo-4-trifluoroacetylfluorobenzene;SCHEMBL8848280;DTXSID80601574;MFCD08457469;AKOS017558443;PS-11408;CS-0447154;EN300-1937200;A809066;Ethanone, 1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoro-

Chemical Property of 1-(3-Bromo-4-fluorophenyl)-2,2,2-trifluoroethanone

Chemical Property:

• Refractive Index: 1.475
• Boiling Point: 245.3°Cat760mmHg
• Flash Point: 102.2°C
• Density: 1.717g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 269.93034
• Heavy Atom Count: 14
• Complexity: 228

Purity/Quality:

97% ^*data from raw suppliers

3'-Bromo-4',2,2,2-tetrafluoroacetophenone 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)C(F)(F)F)Br)F

Technology Process of 1-(3-Bromo-4-fluorophenyl)-2,2,2-trifluoroethanone

There total 3 articles about 1-(3-Bromo-4-fluorophenyl)-2,2,2-trifluoroethanone 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: 89.0%

2,2,2-trifluoro-1-(4-fluorophenyl)ethanone (655-32-3) → 2,2,2-trifluoro-3'-bromo-4’-fluoroacetophenone (150698-74-1)

Guidance literature:

With N-Bromosuccinimide; sulfuric acid; at 60 ℃; for 16h;

Reference yield: 85.0%

1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethanol (150698-79-6) → 2,2,2-trifluoro-3'-bromo-4’-fluoroacetophenone (150698-74-1)

Guidance literature:

With Oxone; sodium ortho-iodobenzenesulfonate; Inert atmosphere; Reflux;

DOI:10.1021/ol5030184

Reference yield:

3-bromo-4-fluorobenzaldehyde (77771-02-9) → 2,2,2-trifluoro-3'-bromo-4’-fluoroacetophenone (150698-74-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium carbonate / N,N-dimethyl-formamide / 20 °C / Inert atmosphere

1.2: Inert atmosphere

2.1: Oxone; sodium ortho-iodobenzenesulfonate / Inert atmosphere; Reflux

With Oxone; sodium ortho-iodobenzenesulfonate; potassium carbonate; In N,N-dimethyl-formamide;

DOI:10.1021/ol5030184

upstream raw materials:

1-(3-bromo-4-fluorophenyl)-2,2,2-trifluoroethanol

3-bromo-4-fluorobenzaldehyde

2,2,2-trifluoro-1-(4-fluorophenyl)ethanone

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