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Substance Name: Benzoxazolone
RN: 59-49-4
UNII: 3X996Q809V
InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H5-N-O2

Molecular Weight

  • 135.1215
 
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Names and Synonyms

Name of Substance

  • Benzoxazolone

Synonyms

  • 2(3H)-Benzoxazolone
  • 2-Benzoxazolinone
  • 2-Benzoxazolol
  • 2-Hydroxybenzoxazole
  • AI3-19563
  • Benzoxazole, 2-hydroxy-
  • Benzoxazolinone
  • Benzoxazolone
  • Carbamic acid, (2-hydroxyphenyl)-, gamma-lactone
  • CCRIS 6794
  • EINECS 200-430-0
  • NSC 3812
  • UNII-3X996Q809V
  • USAF EK-5429

Systematic Names

  • 2(3H)-Benzoxazolone
  • 2-Benzoxazolinone

Registry Numbers

CAS Registry Number

  • 59-49-4

FDA UNII

  • 3X996Q809V

Other Registry Numbers

  • 144220-92-8
  • 5347-62-6

System Generated Number

  • 0000059494

Structure Descriptors

InChI

1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

InChIKey

ASSKVPFEZFQQNQ-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)[nH]c(=O)o2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation 3892mg/m3 (3892mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(8), Pg. 36, 1987.
mouse LD50 intraperitoneal 400mg/kg (400mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 554mg/kg (554mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: EXCITEMENT
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 31(8), Pg. 36, 1987.
rat LD50 oral 700mg/kg (700mg/kg)   Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 341, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 138 deg C   EXP
Boiling Point 335 deg C   EXP
log P (octanol-water) 1.16 (none)   EXP
Water Solubility 8960 mg/L 25 EST
Vapor Pressure 7.55E-04 mm Hg 25 EST
Henry's Law Constant 3.66E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.13E-11 cm3/molecule-sec 25 EST

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