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Substance Name: Pentafluorobenzoic acid
RN: 602-94-8
InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H-F5-O2

Molecular Weight

  • 212.073
 
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Names and Synonyms

Name of Substance

  • Pentafluorobenzoic acid

Synonyms

  • 2,3,4,5,6-Pentafluorobenzoic acid
  • 4-09-00-00956 (Beilstein Handbook Reference)
  • BRN 2054395
  • EINECS 210-026-6
  • NSC 88337
  • Pentafluorobenzoic acid
  • Perfluorobenzoic acid

Systematic Names

  • Benzoic acid, 2,3,4,5,6-pentafluoro-
  • Benzoic acid, pentafluoro-
  • Pentafluorobenzoic acid

Registry Numbers

CAS Registry Number

  • 602-94-8

System Generated Number

  • 0000602948

Structure Descriptors

InChI

1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

InChIKey

YZERDTREOUSUHF-UHFFFAOYSA-N

Smiles

c1(c(c(c(F)c(c1F)F)F)F)C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 178mg/kg (178mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: REGIDITY
Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 101 deg C   EXP
Boiling Point 220 deg C   EXP
pKa Dissociation Constant 2.72 (none) 25 EXP

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