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Substance Name: 2,5-Cyclohexadien-1-one, 4-bromoimino-
RN: 64693-23-8
InChIKey: PZZRNAITVRJAKV-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C6-H4-Br-N-O

Molecular Weight

  • 186.008
 
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Names and Synonyms

Synonyms

  • 4-07-00-02070 (Beilstein Handbook Reference)
  • 4-Bromoimino-2,5-cyclohexadiene-1-one
  • BRN 2573429

Systematic Name

  • 2,5-Cyclohexadien-1-one, 4-bromoimino-

Registry Numbers

CAS Registry Number

  • 64693-23-8

System Generated Number

  • 0064693238

Structure Descriptors

InChI

1S/C6H4BrNO/c7-8-5-1-3-6(9)4-2-5/h1-4H

InChIKey

PZZRNAITVRJAKV-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 40mg/kg (40mg/kg)   Journal of Medicinal Chemistry. Vol. 21, Pg. 11, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.12 (none)   EXP
Water Solubility 5690 mg/L 25 EST
Vapor Pressure 0.023 mm Hg 25 EST
Henry's Law Constant 5.15E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.26E-11 cm3/molecule-sec 25 EST

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