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Substance Name: 2,6-Dibromoquinone-4-chlorimide
RN: 537-45-1
UNII: H750J4PI0N
InChIKey: JYWKEVKEKOTYEX-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C6-H2-Br2-Cl-N-O

Molecular Weight

  • 299.349
 
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Names and Synonyms

Name of Substance

  • 2,6-Dibromoquinone 4-chlorimide
  • 2,6-Dibromoquinone-4-chlorimide

Synonyms

  • 2,5-Cyclohexadien-1-one, 4-chloroimino-2,6-dibromo-
  • 2,6-Dibromo-4-(chloroimino)-2,5-cyclohexadien-1-one
  • 2,6-Dibromo-p-benzoquinone-4-chlorimine
  • 2,6-Dibromoquinone chlorimide
  • 2,6-Dibromoquinone chloroimide
  • 2,6-Dibromoquinone chloroimine
  • 2,6-Dibromoquinone-4-chlorimide
  • 2,6-Dibromoquinone-4-chloroimide
  • 4-07-00-02086 (Beilstein Handbook Reference)
  • 4-Chloroimino-2,6-dibromo-2,5-cyclohexadiene-1-one
  • AI3-51570
  • BQC reagent
  • BRN 2094249
  • EINECS 208-667-1
  • N-Chloro-2,6-dibromoquinoneimine
  • NSC 528
  • UNII-H750J4PI0N

Systematic Names

  • 2,5-Cyclohexadien-1-one, 2,6-dibromo-4-(chloroimino)-
  • 2,5-Cyclohexadien-1-one, 4-chloroimino-2,6-dibromo-
  • 2,6-Dibromo-4-(chloroimino)cyclohexa-2,5-dienone

Registry Numbers

CAS Registry Number

  • 537-45-1

FDA UNII

  • H750J4PI0N

System Generated Number

  • 0000537451

Structure Descriptors

InChI

1S/C6H2Br2ClNO/c7-4-1-3(10-9)2-5(8)6(4)11/h1-2H

InChIKey

JYWKEVKEKOTYEX-UHFFFAOYSA-N

Smiles

C1(\C=C(C(=O)C(=C1)Br)Br)=N\Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 63mg/kg (63mg/kg)   Journal of Medicinal Chemistry. Vol. 21, Pg. 11, 1978.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 21, 1953.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 83 deg C   EXP
log P (octanol-water) 2.250 (none)   EST
Water Solubility 58.8 mg/L 25 EXP
Vapor Pressure 1.27E-04 mm Hg 25 EST
Henry's Law Constant 2.57E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.58E-11 cm3/molecule-sec 25 EST

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