Cas no 852619-28-4 (1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone)

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone structure
852619-28-4 structure
Product Name:1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone
CAS No:852619-28-4
MF:C6H5BrO3S
MW:237.071099996567
MDL:MFCD05864647
CID:717173
PubChem ID:52911197
Update Time:2024-10-26

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone Chemical and Physical Properties

Names and Identifiers

    • Ethanone,1-(5-bromo-2-thienyl)-2,2-dihydroxy-
    • 1-(5-bromo-thiophen-2-yl)-2,2-dihydroxyethanone
    • 5-Bromo-2-thiopheneglyoxal hydrate
    • 1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone
    • 1-(5-Bromo-2-thienyl)-2,2-dihydroxyethanone (ACI)
    • (5-Bromothien-2-yl)glyoxal monohydrate
    • FS-3022
    • DTXSID30680556
    • CS-0188451
    • 852619-28-4
    • SCHEMBL4985274
    • 1-(5-Bromothiophen-2-yl)-2 pound not2-dihydroxyethanone
    • AKOS015919926
    • HURJBJVXFHMXNU-UHFFFAOYSA-N
    • 1-(5-bromothiophen-2-yl)-2,2-dihydroxyethan-1-one
    • DS-0016
    • MDL: MFCD05864647
    • Inchi: 1S/C6H5BrO3S/c7-4-2-1-3(11-4)5(8)6(9)10/h1-2,6,9-10H
    • InChI Key: HURJBJVXFHMXNU-UHFFFAOYSA-N
    • SMILES: O=C(C(O)O)C1=CC=C(Br)S1

Computed Properties

  • Exact Mass: 235.91400
  • Monoisotopic Mass: 235.914
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 162
  • 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: 85.8A^2
  • XLogP3: 1.4

Experimental Properties

  • Density: 1.942
  • Boiling Point: 364.2°C at 760 mmHg
  • Flash Point: 174.1°C
  • Refractive Index: 1.666
  • PSA: 85.77000
  • LogP: 1.00400

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone Security Information

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone Pricemore >>

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1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone Production Method

Production Method 1

Reaction Conditions
1.1 Catalysts: Sodium bromide Solvents: Dimethyl sulfoxide ;  rt → 85 °C
1.2 Reagents: Sulfuric acid Solvents: Water ;  5 - 7 min, 110 - 115 °C
1.3 Reagents: Water ;  5 min, reflux
Reference
Synthesis and X-ray Characterization of Alkali Metal 2-Acyl-1,1,3,3-tetracyanopropenides
Karpov, Sergey V.; Grigor'ev, Arthur A.; Kayukov, Yakov S.; Karpova, Irina V.; Nasakin, Oleg E.; et al, Journal of Organic Chemistry, 2016, 81(15), 6402-6408

Production Method 2

Reaction Conditions
1.1 Reagents: Dimethyl sulfoxide ,  Hydrogen bromide
Reference
The synthesis and ring opening of 3-aroyl(heteroaroyl)-1,2-dicyanocyclopropane-1,2-dicarboxylates
Karpov, Sergey V.; Kayukov, Yakov S.; Grigorev, Arthur A.; Tafeenko, Victor A., Tetrahedron Letters, 2015, 56(13), 1732-1734

Production Method 3

Reaction Conditions
1.1 Reagents: Selenium dioxide ,  Water Solvents: 1,4-Dioxane ;  5 h, 80 °C
Reference
Substrate-Controlled Three-Component Synthesis of Diverse Fused Heterocycles
Peshkov, Anatoly A.; Gapanenok, Diana; Puzyk, Aleksandra; Amire, Niyaz; Novikov, Alexander S. ; et al, Journal of Organic Chemistry, 2023, 88(15), 10508-10524

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone Raw materials

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone Preparation Products

1-(5-Bromothiophen-2-yl)-2,2-dihydroxyethanone Related Literature

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