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| | Pentafluorobenzoic acid Basic information |
| Product Name: | Pentafluorobenzoic acid | | Synonyms: | 2,3,4,5,6-pentafluoropropane acid;entafluorobenzoic acid;2,3,4,5,6-Pentafluorobenzoic acid, 98.0%(GC&T;2,3,4,5,6-Pentafluorobenzoic acid 99%;RARECHEM AL BO 0017;PENTAFLUOROBENZOIC ACID;pentafluoro-benzoicaci;1-PHENYLSULPHONYL-6-BROMOINDOLE | | CAS: | 602-94-8 | | MF: | C7HF5O2 | | MW: | 212.07 | | EINECS: | 210-026-6 | | Product Categories: | Benzoic acid;Fluorobenzene;C7;Carbonyl Compounds;Carboxylic Acids;carboxylic acid | alkyl Fluorine;organofluorine compounds;Isoquinolines ,Quinolines ,Quinaldines;bc0001 | | Mol File: | 602-94-8.mol |  |
| | Pentafluorobenzoic acid Chemical Properties |
| Melting point | 100-102 °C (lit.) | | Boiling point | 220 °C (lit.) | | density | 1,944 g/cm3 | | Fp | 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) |
| 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 | TSCA listed | | HazardClass | IRRITANT | | HS Code | 29163900 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 | | Toxicity | LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68 |
| | Pentafluorobenzoic acid Usage And Synthesis |
| Chemical Properties | white to light yellow crystal powder | | Uses | Pentafluorobenzoic acid serves as a precursor in the development of antibacterial and antimicrobial drugs such as sparfloxacin and rufloxacin[1]. It acts as a reagent for synthesizing 1H,1H,7H-dodecafluoroheptyl pentafluorobenzoate from 1H,1H,7H-dodecafluoro-1-heptanol, utilizing DMAP and EDCI in dichloromethane at room temperature[2]. | | 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.] | | References |
[1] Nair, R. R., Seo, E. W., Hong, S., Jung, K. O., & Kim, D. (2023). Pentafluorobenzene: Promising Applications in Diagnostics and Therapeutics. ACS Applied Bio Materials, 6 10, 4081–4099. https://doi.org/10.1021/acsabm.3c00676
[2] Kascheeva, S. S., Lastovka, A. V., Vinogradov, A. S., & Parkhomenko, D. A. (2025). 1H,1H,7H-Dodecafluoroheptyl Pentafluorobenzoate. Molbank, 2025(3), M2053. https://doi.org/10.3390/M2053
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| | Pentafluorobenzoic acid Preparation Products And Raw materials |
| Raw materials | 2,3,5,6-Tetrafluoro-4-aminobenzotrifluoride | | Preparation Products | 2,3,4,5,6-Pentafluorobenzyl alcohol-->2,2',5,5'-Tetramethylbiphenyl-->2,3,5,6-Tetrafluorophenol-->2,3,5,6-tetrafluoro-4-mercapto-Benzoic acid-->Methyl 2,3,5-trifluorobenzoate |
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