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Substance Name: Hexafluoroacetone sesquihydrate
RN: 13098-39-0
UNII: CU1NOZ8PS6
InChIKey: VAIZVCMDJPBJCM-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Reproductive Effect

Molecular Formula

  • C3-F6-O.3/2H2-O

Molecular Weight

  • 386.0844
 
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Names and Synonyms

Name of Substance

  • Hexafluoroacetone sesquihydrate

Synonyms

  • Acetone, hexafluoro-, sesquihydrate
  • CCRIS 4653
  • Hexafluoro-2-propanone sesquihydrate
  • Hexafluoroacetone sesquihydrate
  • UNII-CU1NOZ8PS6

Systematic Names

  • 2-Propanone, 1,1,1,3,3,3-hexafluoro-, hydrate (2:3)
  • 2-Propanone, hexafluoro-, sesquihydrate
  • Hexafluoroacetone sesquihydrate

Registry Numbers

CAS Registry Number

  • 13098-39-0

FDA UNII

  • CU1NOZ8PS6

Related Registry Number

  • 684-16-2 (Parent)

System Generated Number

  • 0013098390

Molecular Formulas

Molecular Formula

  • C3-F6-O.3/2H2-O

Molecular Formula Fragments

  • C3-F6-O
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C3F6O.3H2O/c2*4-2(5,6)1(10)3(7,8)9;;;/h;;3*1H2

InChIKey

VAIZVCMDJPBJCM-UHFFFAOYSA-N

Smiles

C(=O)(C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)C(F)(F)F.O.O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970.
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03172,
mouse LD50 oral 300mg/kg (300mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970.
rat LD50 skin 670mg/kg (670mg/kg)   CRC Critical Reviews in Toxicology. Vol. 21, Pg. 149, 1990.