Cas no 668971-34-4 (3-Isoxazolecarboxylic acid, 5-(3-phenylpropyl)-)

3-Isoxazolecarboxylic acid, 5-(3-phenylpropyl)- structure
668971-34-4 structure
Product Name:3-Isoxazolecarboxylic acid, 5-(3-phenylpropyl)-
CAS No:668971-34-4
MF:C13H13NO3
MW:231.247223615646
CID:1713220
Update Time:2024-08-31

3-Isoxazolecarboxylic acid, 5-(3-phenylpropyl)- Chemical and Physical Properties

Names and Identifiers

    • 3-Isoxazolecarboxylic acid, 5-(3-phenylpropyl)-
    • 5-(3-phenylpropyl)isoxazole-3-carboxylic acid
    • Inchi: 1S/C13H13NO3/c15-13(16)12-9-11(17-14-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16)
    • InChI Key: YGHSJLIDMDNPEQ-UHFFFAOYSA-N
    • SMILES: O1C(CCCC2=CC=CC=C2)=CC(C(O)=O)=N1

Computed Properties

  • Exact Mass: 231.08959

Experimental Properties

  • Density: 1.230±0.06 g/cm3(Predicted)
  • Boiling Point: 418.6±33.0 °C(Predicted)
  • PSA: 63.33
  • pka: 3.47±0.10(Predicted)
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