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Substance Name: Benzoxazole
RN: 273-53-0
UNII: J233Y1I55I
InChIKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H5-N-O

Molecular Weight

  • 119.122
 
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Names and Synonyms

Name of Substance

  • Benzoxazole

Synonyms

  • 1-Oxa-3-aza-1H-indene
  • 1-Oxa-3-azaindene
  • AI3-05743
  • Benzoxazole
  • EINECS 205-988-9
  • NSC 3982
  • UNII-J233Y1I55I
  • USAF EK-5017

Systematic Name

  • Benzoxazole

Registry Numbers

CAS Registry Number

  • 273-53-0

FDA UNII

  • J233Y1I55I

System Generated Number

  • 0000273530

Structure Descriptors

InChI

1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChIKey

BCMCBBGGLRIHSE-UHFFFAOYSA-N

Smiles

c12c(ocn1)cccc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.
mouse LD50 intravenous 179mg/kg (179mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
mouse LD50 oral 750mg/kg (750mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 31 deg C   EXP
Boiling Point 182.5 deg C   EXP
log P (octanol-water) 1.59 (none)   EXP
Water Solubility 8340 mg/L 20 EXP
Vapor Pressure 0.247 mm Hg 25 EST
Henry's Law Constant 6.87E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.00E-12 cm3/molecule-sec 25 EST

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