Cas no 885279-04-9 (Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate)

Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate structure
885279-04-9 structure
Product Name:Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate
CAS No:885279-04-9
MF:C10H8F2N2O2
MW:226.179529190063
MDL:MFCD07371599
CID:711618
PubChem ID:24767596
Update Time:2025-09-19

Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • 1H-Indazole-3-carboxylicacid, 5,6-difluoro-, ethyl ester
    • ETHYL 5,6-DIFLUORO-1H-INDAZOLE-3-CARBOXYLATE
    • Ethyl 5,6-difluoro-1H-indazole-3-carboxylate (ACI)
    • SY343488
    • SB39535
    • 885279-04-9
    • ETHYL5,6-DIFLUORO-1H-INDAZOLE-3-CARBOXYLATE
    • DB-077789
    • AKOS015967362
    • CS-0340785
    • MFCD07371599
    • DTXSID50647227
    • Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate
    • MDL： MFCD07371599
    • Inchi： 1S/C10H8F2N2O2/c1-2-16-10(15)9-5-3-6(11)7(12)4-8(5)13-14-9/h3-4H,2H2,1H3,(H,13,14)
    • InChI Key： QCEMIOUPWXULPJ-UHFFFAOYSA-N
    • SMILES： O=C(C1C2C(=CC(=C(C=2)F)F)NN=1)OCC

Computed Properties

  • Exact Mass: 226.05500
  • Monoisotopic Mass: 226.05538383g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 3
  • Complexity: 278
  • 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
  • Surface Charge: 0
  • Tautomer Count: 4
  • XLogP3: 2.3
  • Topological Polar Surface Area: 55?2

Experimental Properties

  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 362.7±37.0 °C at 760 mmHg
  • Flash Point: 173.1±26.5 °C
  • PSA: 54.98000
  • LogP: 2.01780
  • Vapor Pressure: 0.0±0.8 mmHg at 25°C

Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate Security Information

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Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Tetrabutylammonium fluoride Solvents: Tetrahydrofuran
Reference
Novel aryne chemistry in organic synthesis
Liu, Zhijian, 2006, , 67(11),

Production Method 2

Reaction Conditions
1.1 Reagents: Tetrabutylammonium fluoride Solvents: Tetrahydrofuran ;  -78 °C; -78 °C → rt; 20 h, rt
Reference
Synthesis of Indazoles by the [3+2] Cycloaddition of Diazo Compounds with Arynes and Subsequent Acyl Migration
Liu, Zhijian; Shi, Feng; Martinez, Pablo D. G.; Raminelli, Cristiano; Larock, Richard C., Journal of Organic Chemistry, 2008, 73(1), 219-226

Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate Raw materials

Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate Preparation Products

Ethyl 5,6-Difluoro-1H-indazole-3-carboxylate Related Literature

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