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Substance Name: Orthobutyric acid, heptafluoro-, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (1:1)
RN: 31185-68-9
InChIKey: MEQDZELXTCMMLF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H11-F7-O3

Molecular Weight

  • 312.18
 
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Names and Synonyms

Synonyms

  • 5-19-09-00139 (Beilstein Handbook Reference)
  • BRN 1383586
  • Heptafluoroorthobutyric acid cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (1:1)

Systematic Name

  • Orthobutyric acid, heptafluoro-, cyclic ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (1:1)

Registry Numbers

CAS Registry Number

  • 31185-68-9

System Generated Number

  • 0031185689

Structure Descriptors

InChI

1S/C10H11F7O3/c1-2-6-3-18-10(19-4-6,20-5-6)8(13,14)7(11,12)9(15,16)17/h2-5H2,1H3

InChIKey

MEQDZELXTCMMLF-UHFFFAOYSA-N

Smiles

C(F)(F)(C(F)(F)F)C(C12OCC(CC)(CO1)CO2)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 800mg/kg (800mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1212, 1970.
mouse LD50 oral > 1600mg/kg (1600mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1212, 1970.