Pentafluorobenzoic acid Chemical Properties

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)

InChIKey

YZERDTREOUSUHF-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F

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

Hazard Codes 

T,Xi

Risk Statements 

25-36/37/38

Safety Statements 

26-45-36/37/39-24/25

RIDADR 

UN 2811 6.1/PG 3

WGK Germany 

3

RTECS 

DH6195000

TSCA 

T

HazardClass 

IRRITANT

HS Code 

29163900

Toxicity

LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68

MSDS

• Language:English Provider:2,3,4,5,6-Pentafluorobenzoic acid
• Language:English Provider:ACROS
• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

Pentafluorobenzoic acid Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

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.]

Pentafluorobenzoic acid(602-94-8)Related Product Information

• Ethyl 2-(Chlorosulfonyl)acetate
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• 1,2-Difluorobenzene
• 4-Bromo-2-fluorobenzoic acid
• 2,3,4-Trifluorobenzoic acid
• Transfluthrin
• 3,4-Difluorobenzoic acid
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• 2,4-Difluorobenzoic acid
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• PENTAFLUOROBENZOIC ACID CHLORIDE,Pentafluorobenzoic acid chloride, Perfluorobenzoyl chloride,2,3,4,5,6-Pentafluorobenzoic acid chloride