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Substance Name: Isoxazole
RN: 288-14-2
UNII: 00SRW0M6PW
InChIKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N

Note

  • Azoles with an OXYGEN and a NITROGEN next to each other at the 1,2 positions, in contrast to OXAZOLES that have nitrogens at the 1,3 positions.

Molecular Formula

  • C3-H3-N-O

Molecular Weight

  • 69.0627
 
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Names and Synonyms

Name of Substance

  • Isoxazole

MeSH Heading

  • Isoxazoles

Synonyms

  • 1-Oxa-2-azacyclopentadiene
  • EINECS 206-018-7
  • Isoxazole
  • NSC 137774
  • UNII-00SRW0M6PW

Systematic Name

  • Isoxazole

Registry Numbers

CAS Registry Number

  • 288-14-2

FDA UNII

  • 00SRW0M6PW

System Generated Number

  • 0000288142

Structure Descriptors

InChI

1S/C3H3NO/c1-2-4-5-3-1/h1-3H

InChIKey

CTAPFRYPJLPFDF-UHFFFAOYSA-N

Smiles

c1cnoc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 95 deg C   EXP
pKa Dissociation Constant 1.3 (none) 25 EXP
log P (octanol-water) 0.08 (none)   EXP
Water Solubility 1.67E+05 mg/L 20 EXP
Vapor Pressure 45.5 mm Hg 25 EXP
Henry's Law Constant 2.48E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.10E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.