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HomeProduct name listPentafluorobenzoic acid

Pentafluorobenzoic acid

  • CAS NO.:602-94-8
  • Empirical Formula: C7HF5O2
  • Molecular Weight: 212.07
  • MDL number: MFCD00002406
  • EINECS: 210-026-6
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-04-19 15:36:20
Pentafluorobenzoic acid Structural

What is Pentafluorobenzoic acid?

Chemical properties

white to light yellow crystal powder

What are the applications of Application

2,3,4,5,6-Pentafluorobenzoic acid is a fluorinated benzoic acid that more acidic due to the electron inductive withdrawing effects of the fluorine

Definition

ChEBI: Pentafluorobenzoic acid is a perfluorinated compound. It is functionally related to a benzoic acid.

Synthesis Reference(s)

The Journal of Organic Chemistry, 35, p. 930, 1970 DOI: 10.1021/jo00829a013

Safety Profile

Poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic vapors of Fí.

Purification Methods

Dissolve the acid in Et2O, treat it with charcoal, filter, dry (CaSO4), filter again, evaporate and recrystallise the residue from pet ether (b 90-100o) after adding a little toluene, to give large colourless plates. UV (H2O) has max at 265nm ( 761) (H2O). The S-benzylisothiuronium salt has m 187o (from H2O). [McBee & Rapkin J Am Chem Soc 73 1366 1951, Nield et al. J Chem Soc 166 1959, Beilstein 9 IV 956.]

Properties of Pentafluorobenzoic acid

Melting point: 100-102 °C (lit.)
Boiling point: 220 °C (lit.)
Density  1,944 g/cm3
Flash point: 219-221°C
storage temp.  Sealed in dry,Room Temperature
solubility  Chloroform (Soluble), Methanol (Slightly)
pka 1.75(at 25℃)
form  crystal
color  white
BRN  2054395
InChI InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
CAS DataBase Reference 602-94-8(CAS DataBase Reference)
NIST Chemistry Reference Benzoic acid, pentafluoro-(602-94-8)
EPA Substance Registry System Benzoic acid, pentafluoro- (602-94-8)

Safety information for Pentafluorobenzoic acid

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for Pentafluorobenzoic acid

InChIKey YZERDTREOUSUHF-UHFFFAOYSA-N
SMILES C(O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F

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