Cas no 100047-61-8 (4,5-Dimethylisoxazole-3-carboxylic acid)

4,5-Dimethylisoxazole-3-carboxylic acid structure
100047-61-8 structure
Product Name:4,5-Dimethylisoxazole-3-carboxylic acid
CAS No:100047-61-8
MF:C6H7NO3
MW:141.124681711197
MDL:MFCD05667138
CID:123911
PubChem ID:7018552
Update Time:2024-11-04

4,5-Dimethylisoxazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4,5-Dimethylisoxazole-3-carboxylic acid
    • 3-isoxazolecarboxylic acid, 4,5-dimethyl-
    • 4,5-Dimethyl-3-isoxazolecarboxylic acid, AldrichCPR
    • 4,5-dimethyl-1,2-oxazole-3-carboxylic acid
    • AS-37652
    • dimethyl-1,2-oxazole-3-carboxylic acid
    • 4,5-DIMETHYL-ISOXAZOLE-3-CARBOXYLICACID
    • 4,5-DIMETHYL-ISOXAZOLE-3-CARBOXYLIC ACID
    • MFCD05667138
    • 4,5-DIMETHYL-3-ISOXAZOLECARBOXYLIC ACID
    • CCG-321669
    • DTXSID90426997
    • KLPASEZGNSBTBD-UHFFFAOYSA-N
    • SCHEMBL2131097
    • AKOS000311446
    • 4,5-dimethylisoxazole-3-carboxylicacid
    • A848634
    • FT-0679025
    • 100047-61-8
    • CS-0088125
    • BBL016023
    • STK312504
    • ALBB-004546
    • MDL: MFCD05667138
    • Inchi: 1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)
    • InChI Key: KLPASEZGNSBTBD-UHFFFAOYSA-N
    • SMILES: O1C(C)=C(C)C(C(=O)O)=N1

Computed Properties

  • Exact Mass: 141.04261
  • Monoisotopic Mass: 141.042593085g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 148
  • 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
  • XLogP3: 1
  • Topological Polar Surface Area: 63.3?2

Experimental Properties

  • Color/Form: White to Yellow Solid
  • Density: 1.276
  • Boiling Point: 318.7°Cat760mmHg
  • Flash Point: 146.5°C
  • Refractive Index: 1.513
  • PSA: 63.33
  • LogP: 0.98960

4,5-Dimethylisoxazole-3-carboxylic acid Security Information

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