Cas no 957207-58-8 (Methyl 4-bromo-2-(trifluoromethyl)benzoate)

Methyl 4-bromo-2-(trifluoromethyl)benzoate structure
957207-58-8 structure
Product Name:Methyl 4-bromo-2-(trifluoromethyl)benzoate
CAS No:957207-58-8
MF:C9H6BrF3O2
MW:283.041952610016
MDL:MFCD12761599
CID:1039588
PubChem ID:46311087
Update Time:2024-10-25

Methyl 4-bromo-2-(trifluoromethyl)benzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-bromo-2-(trifluoromethyl)benzoate
    • 4-Bromo-2-(trifluoromethyl)benzoic acid methyl ester
    • Methyl4-bromo-2-(trifluoromethyl)benzoate
    • AMBZ0345
    • PFBLWQAOLPCMIJ-UHFFFAOYSA-N
    • AM804615
    • AK104633
    • ST2407244
    • Z1198
    • 4-bromo-2-trifluoromethylbenzoic acid methyl ester
    • Z1602230687
    • MFCD12761599
    • SCHEMBL516822
    • CS-W022845
    • DS-4265
    • EN300-193420
    • DTXSID20673199
    • Z1509475303
    • 957207-58-8
    • Methyl-4-Bromo-2-(trifluoromethyl)benzoate
    • AKOS016008004
    • MDL: MFCD12761599
    • Inchi: 1S/C9H6BrF3O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h2-4H,1H3
    • InChI Key: PFBLWQAOLPCMIJ-UHFFFAOYSA-N
    • SMILES: O=C(C1C(C(F)(F)F)=CC(Br)=CC=1)OC

Computed Properties

  • Exact Mass: 281.95
  • Monoisotopic Mass: 281.95
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 242
  • 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: 26.3
  • XLogP3: 3.4

Experimental Properties

  • Density: 1.598±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 274.2±40.0 oC (760 Torr),
  • Flash Point: 119.6±27.3 oC,
  • Refractive Index: 1.484
  • Solubility: Very slightly soluble (0.22 g/l) (25 o C),

Methyl 4-bromo-2-(trifluoromethyl)benzoate Pricemore >>

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Methyl 4-bromo-2-(trifluoromethyl)benzoate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Methanol ;  overnight, reflux
Reference
Preparation of 5-alkynyl-pyrimidines as kinase inhibitors
, World Intellectual Property Organization, , ,

Production Method 2

Reaction Conditions
1.1 Reagents: Thionyl chloride Solvents: Methanol ;  rt; 12 h, 60 °C
Reference
3-(Pyridin-3-yl)acrylamide and N-(pyridin-3-yl)acrylamide derivatives as PAK and NAMPT modulators and their preparation
, World Intellectual Property Organization, , ,

Production Method 3

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Ethanol ,  Water ;  6 h, reflux
1.2 Reagents: Hydrochloric acid Solvents: Water ;  acidified
1.3 Solvents: Diethyl ether
Reference
Silver-Catalyzed C-H Trifluoromethylation of Arenes Using Trifluoroacetic Acid as the Trifluoromethylating Reagent
Shi, Guangfa; Shao, Changdong; Pan, Shulei; Yu, Jingxun; Zhang, Yanghui, Organic Letters, 2015, 17(1), 38-41

Production Method 4

Reaction Conditions
1.1 Reagents: Thionyl chloride ;  0 °C; 18 h, reflux
Reference
Preparation of 2-substituted 4,5-dihydroxyisophthalonitriles and their analogs as inhibitors of catechol-O-methyltransferase for the treatment of Parkinson's disease
, World Intellectual Property Organization, , ,

Production Method 5

Reaction Conditions
1.1 Reagents: tert-Butyl nitrite ,  Copper bromide (CuBr) Solvents: Acetonitrile ;  1.5 h, reflux
Reference
Preparation of heteroarylamide derivatives as immunosuppressants with S1P agonist activity
, Japan, , ,

Production Method 6

Reaction Conditions
1.1 Catalysts: Tris(2,2′-bipyridine)ruthenium(2+) bis(hexafluorophosphate) Solvents: Acetonitrile ;  12 h, 35 °C
Reference
Visible-Light Photoredox Decarboxylation of Perfluoroarene Iodine(III) Trifluoroacetates for C-H Trifluoromethylation of (Hetero)arenes
Yang, Bin; Yu, Donghai; Xu, Xiu-Hua; Qing, Feng-Ling, ACS Catalysis, 2018, 8(4), 2839-2843

Methyl 4-bromo-2-(trifluoromethyl)benzoate Raw materials

Methyl 4-bromo-2-(trifluoromethyl)benzoate Preparation Products

Methyl 4-bromo-2-(trifluoromethyl)benzoate Related Literature

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