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Substance Name: Orthobenzoic acid, p-(trifluoromethyl)-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
RN: 97720-11-1
InChIKey: RPONRNQRWIFHJQ-UHFFFAOYSA-N

Molecular Formula

  • C16-H19-F3-O3

Molecular Weight

  • 316.317
 
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Names and Synonyms

Synonym

  • 2,6,7-Trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-(trifluoromethyl)phenyl)-

Systematic Name

  • Orthobenzoic acid, p-(trifluoromethyl)-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol

Registry Numbers

CAS Registry Number

  • 97720-11-1

System Generated Number

  • 0097720111

Structure Descriptors

InChI

1S/C16H19F3O3/c1-13(2,3)14-8-20-16(21-9-14,22-10-14)12-6-4-11(5-7-12)15(17,18)19/h4-7H,8-10H2,1-3H3

InChIKey

RPONRNQRWIFHJQ-UHFFFAOYSA-N

Smiles

C12(OCC(CO1)(CO2)C(C)(C)C)c1ccc(cc1)C(F)(F)F

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 38mg/kg (38mg/kg)   Molecular Pharmacology. Vol. 28, Pg. 246, 1985.