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: 2026-06-24 18:39:39
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) |
 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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