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Ethyl 5-methylisoxazole-3-carboxylate

  • Name Ethyl 5-methylisoxazole-3-carboxylate
  • EINECS221-720-3
  • CAS No. 3209-72-1
  • Density1.139 g/cm3
  • PSA52.33000
  • LogP1.15970
  • SolubilityIt is insoluble in water.
  • Melting Point25 °C
  • FormulaC7H9NO3
  • Boiling Point246.2 °C at 760 mmHg
  • Molecular Weight155.153
  • Flash Point102.7 °C
  • Transport InformationN/A
  • AppearanceLow melting solid or Liquid
  • Safety24/25
  • Risk CodesR36/37/38
  • Molecular Structure
    Molecular Structure of 3209-72-1 (Ethyl 5-methylisoxazole-3-carboxylate)
  • Hazard SymbolsXi
  • SynonymsXi
  • Article Data23

Ethyl 5-methylisoxazole-3-carboxylate Specification

The Ethyl 5-methylisoxazole-3-carboxylate with its cas register number is 3209-72-1. It also can be called as 5-Methylisoxazole-3-carboxylic acid ethyl ester and the IUPAC Name about this chemical is ethyl 5-methyl-1,2-oxazole-3-carboxylate. It belongs to the Oxazole and Oxazole&Isoxazole.

Physical properties about Ethyl 5-methylisoxazole-3-carboxylate are: (1)ACD/LogP: 1.05; (2)ACD/LogD (pH 5.5): 1.05; (3)ACD/LogD (pH 7.4): 1.05; (4)ACD/BCF (pH 5.5): 3.69; (5)ACD/BCF (pH 7.4): 3.69; (6)ACD/KOC (pH 5.5): 88.66; (7)ACD/KOC (pH 7.4): 88.66; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.33Å2; (11)Index of Refraction: 1.468; (12)Molar Refractivity: 37.87 cm3; (13)Molar Volume: 136.1 cm3; (14)Polarizability: 15.01x10-24cm3; (15)Surface Tension: 37.8 dyne/cm; (16)Enthalpy of Vaporization: 48.33 kJ/mol; (17)Vapour Pressure:  0.0275 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C1=NOC(=C1)C
(2)InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-5(2)11-8-6/h4H,3H2,1-2H3
(3)InChIKey: OCCIGHIQVMLYBZ-UHFFFAOYSA-N 

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