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Substance Name: 2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-
RN: 4584-68-3
InChIKey: ZWZVMMDEDBKUEC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H5-Br-O2

Molecular Weight

  • 201.018
 
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Names and Synonyms

Synonyms

  • 3-Bromo-2-hydroxy-2,4,6-cycloheptatrien-1-one
  • 3-Bromotropolone
  • 4-08-00-00164 (Beilstein Handbook Reference)
  • BRN 2042661
  • NSC 148893

Systematic Name

  • 2,4,6-Cycloheptatrien-1-one, 3-bromo-2-hydroxy-

Registry Numbers

CAS Registry Number

  • 4584-68-3

System Generated Number

  • 0004584683

Structure Descriptors

InChI

1S/C7H5BrO2/c8-5-3-1-2-4-6(9)7(5)10/h1-4H,(H,9,10)

InChIKey

ZWZVMMDEDBKUEC-UHFFFAOYSA-N

Smiles

c1(c(ccccc1Br)=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 112mg/kg (112mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971.
mouse LD50 subcutaneous 162mg/kg (162mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.770 (none)   EST
Water Solubility 738 mg/L 25 EXP
Atmospheric OH Rate Constant 2.98E-11 cm3/molecule-sec 25 EST

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