Cas no 866633-25-2 (2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene)

2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene structure
866633-25-2 structure
Product Name:2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene
CAS No:866633-25-2
MF:C7H3BrF4O
MW:258.995735406876
MDL:MFCD11847187
CID:2102661
PubChem ID:53416644
Update Time:2024-10-26

2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene Chemical and Physical Properties

Names and Identifiers

    • Benzene, 2-bromo-4-fluoro-1-(trifluoromethoxy)-
    • 2-bromo-4-fluoro-1-(trifluoromethoxy)benzene
    • AK174327
    • TUMXMNZWNKIGIE-UHFFFAOYSA-N
    • FCH1406456
    • 2-(trifluoromethoxy)-5-fluoro-1-bromobenzene
    • 1-Bromo-5-fluoro-2-(trifluoromethoxy)benzene
    • 2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene (ACI)
    • 3-Bromo-4-trifluoromethoxy-fluorobenzene
    • DB-032079
    • DTXSID90697206
    • SY260891
    • EN300-1180064
    • 866633-25-2
    • SCHEMBL261397
    • MFCD11847187
    • AKOS025396433
    • DS-8699
    • CS-0028794
    • 2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene
    • MDL： MFCD11847187
    • Inchi： 1S/C7H3BrF4O/c8-5-3-4(9)1-2-6(5)13-7(10,11)12/h1-3H
    • InChI Key： TUMXMNZWNKIGIE-UHFFFAOYSA-N
    • SMILES： FC1C=C(Br)C(OC(F)(F)F)=CC=1

Computed Properties

  • Exact Mass: 257.93034g/mol
  • Monoisotopic Mass: 257.93034g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 172
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 9.2
  • XLogP3: 3.9

2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene Pricemore >>

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2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: 1-Bromoperfluorohexane ,  Potassium fluoride ,  Dicyclohexano-18-crown-6 Solvents: Ethyl acetate ;  12 h, rt
Reference
Trifluoromethyl Benzoate: A Versatile Trifluoromethoxylation Reagent
Zhou, Min; et al, Journal of the American Chemical Society, 2018, 140(22), 6801-6805

Production Method 2

Reaction Conditions
1.1 Reagents: Trifluoromethanesulfonic acid ,  1,4-Diazoniabicyclo[2.2.2]octane, 1-fluoro-4-methyl-, tetrafluoroborate(1-) (1:2… Catalysts: Silver nitrate Solvents: (Trifluoromethyl)benzene ,  Water ;  24 h, 80 °C
Reference
O-Trifluoromethylation of Phenols: Access to Aryl Trifluoromethyl Ethers by O-Carboxydifluoromethylation and Decarboxylative Fluorination
Zhou, Min; et al, Organic Letters, 2016, 18(15), 3754-3757

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: 1,4-Dioxane ;  30 min, rt
1.2 Solvents: 1,4-Dioxane ;  15 h, 80 °C; rt
1.3 Reagents: Hydrochloric acid Solvents: Water ;  acidified
2.1 Reagents: Trifluoromethanesulfonic acid ,  1,4-Diazoniabicyclo[2.2.2]octane, 1-fluoro-4-methyl-, tetrafluoroborate(1-) (1:2… Catalysts: Silver nitrate Solvents: (Trifluoromethyl)benzene ,  Water ;  24 h, 80 °C
Reference
O-Trifluoromethylation of Phenols: Access to Aryl Trifluoromethyl Ethers by O-Carboxydifluoromethylation and Decarboxylative Fluorination
Zhou, Min; et al, Organic Letters, 2016, 18(15), 3754-3757

Production Method 4

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Methanol ;  0 °C → rt; 24 h, rt
2.1 Reagents: Sodium hydride Solvents: 1,4-Dioxane ;  30 min, rt
2.2 Solvents: 1,4-Dioxane ;  15 h, 80 °C; rt
2.3 Reagents: Hydrochloric acid Solvents: Water ;  acidified
3.1 Reagents: Trifluoromethanesulfonic acid ,  1,4-Diazoniabicyclo[2.2.2]octane, 1-fluoro-4-methyl-, tetrafluoroborate(1-) (1:2… Catalysts: Silver nitrate Solvents: (Trifluoromethyl)benzene ,  Water ;  24 h, 80 °C
Reference
O-Trifluoromethylation of Phenols: Access to Aryl Trifluoromethyl Ethers by O-Carboxydifluoromethylation and Decarboxylative Fluorination
Zhou, Min; et al, Organic Letters, 2016, 18(15), 3754-3757

Production Method 5

Reaction Conditions
1.1 Reagents: Potassium fluoride Solvents: Acetonitrile ,  18-Crown-6 ;  1 h, rt; 2 h, rt → 80 °C
1.2 Reagents: Potassium fluoride Solvents: Tetrahydrofuran ,  18-Crown-6 ;  2 h, -78 °C
1.3 2 h, -78 °C
2.1 Reagents: 1-Bromoperfluorohexane ,  Potassium fluoride ,  Dicyclohexano-18-crown-6 Solvents: Ethyl acetate ;  12 h, rt
Reference
Trifluoromethyl Benzoate: A Versatile Trifluoromethoxylation Reagent
Zhou, Min; et al, Journal of the American Chemical Society, 2018, 140(22), 6801-6805

2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene Raw materials

2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene Preparation Products

2-Bromo-4-fluoro-1-(trifluoromethoxy)benzene Related Literature

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