Cas no 885280-04-6 (methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate)

Methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate is a fluorinated heterocyclic compound featuring a benzodiazole core with a carboxylate ester functional group at the 2-position. The fluorine substitution at the 6-position enhances its electronic properties, making it a valuable intermediate in pharmaceutical and agrochemical synthesis. Its structural motif is useful in the development of biologically active molecules, particularly in medicinal chemistry for drug discovery. The ester group provides versatility for further derivatization, while the fluorine atom can influence metabolic stability and binding affinity. This compound is typically employed in research settings for the preparation of fluorinated heterocycles with potential therapeutic applications.
methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate structure
885280-04-6 structure
Product Name:methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate
CAS No:885280-04-6
MF:C9H7FN2O2
MW:194.162485361099
MDL:MFCD06738306
CID:711707
PubChem ID:53408414
Update Time:2025-05-28

methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate Chemical and Physical Properties

Names and Identifiers

    • Methyl 6-fluoro-1H-benzo[d]imidazole-2-carboxylate
    • 1H-Benzimidazole-2-carboxylicacid, 6-fluoro-, methyl ester
    • 6-Fluoro-1H-benzoimidazole-2-carboxylic acid methyl ester
    • methyl 6-fluoro-1H-benzimidazole-2-carboxylate
    • methyl 5-fluoro-1H-benzo[d]imidazole-2-carboxylate
    • 1H-Benzimidazole-2-carboxylic acid, 5-fluoro-, methyl ester (9CI)
    • Methyl 6-fluoro-1H-benzimidazole-2-carboxylate (ACI)
    • F2167-7062
    • 885280-04-6
    • SCHEMBL7707337
    • DB-077828
    • DTXSID50696275
    • AKOS006294368
    • AB26856
    • Methyl6-fluoro-1H-benzo[d]imidazole-2-carboxylate
    • EN300-3489228
    • 5-FLUORO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER
    • AKOS016010409
    • Methyl 5-Fluorobenzimidazole-2-carboxylate
    • MFCD06738306
    • AB58044
    • methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate
    • SY305820
    • AT11075
    • METHYL 5-FLUORO-1H-1,3-BENZODIAZOLE-2-CARBOXYLATE
    • MDL： MFCD06738306
    • Inchi： 1S/C9H7FN2O2/c1-14-9(13)8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H,11,12)
    • InChI Key： KRUUHHRJIZQRSR-UHFFFAOYSA-N
    • SMILES： O=C(C1NC2C(=CC(=CC=2)F)N=1)OC

Computed Properties

  • Exact Mass: 194.04900
  • Monoisotopic Mass: 194.049
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 237
  • 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: 5
  • XLogP3: 1.8
  • Topological Polar Surface Area: 55A^2

Experimental Properties

  • Density: 1.4±0.1 g/cm3
  • Boiling Point: 347.3±34.0 °C at 760 mmHg
  • Flash Point: 163.9±25.7 °C
  • PSA: 54.98000
  • LogP: 1.48860
  • Vapor Pressure: 0.0±0.8 mmHg at 25°C

methyl 6-fluoro-1H-1,3-benzodiazole-2-carboxylate Security Information

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