Description

Pentafluorobenzoic Acid (CAS No. 602-94-8) is a highly fluorinated aromatic carboxylic acid with the molecular formula C₇HF₅O₂. This compound, also known as 2,3,4,5,6-Pentafluorobenzoic Acid, features a benzene ring substituted with five fluorine atoms and a carboxylic acid functional group, making it a versatile building block in organic synthesis and pharmaceutical research. Its strong electron-withdrawing properties and stability under harsh conditions make it ideal for use in nucleophilic aromatic substitution reactions, ligand design, and as a derivatization agent in analytical chemistry. Available in high purity grades (≥98%), this white crystalline powder is packaged under inert conditions to ensure stability and longevity. Suitable for researchers and industrial applications requiring precise fluorinated intermediates.

Properties

• CAS Number: 602-94-8
• Complexity: 220
• IUPAC Name: 2,3,4,5,6-pentafluorobenzoic acid
• InChI: InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
• InChI Key: YZERDTREOUSUHF-UHFFFAOYSA-N
• Exact Mass: 211.98967008
• Molecular Formula: C7HF5O2
• Molecular Weight: 212.07
• SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 211.98967008
• Physical Description: White crystalline powder;
• Synonyms: Pentafluorobenzoic acid, 602-94-8, 2,3,4,5,6-Pentafluorobenzoic acid, Perfluorobenzoic acid, BENZOIC ACID, PENTAFLUORO-, EINECS 210-026-6, NSC 88337, BRN 2054395, CHEBI:46796, DTXSID4060527, 4-09-00-00956 (Beilstein Handbook Reference), Benzoic acid, 2,3,4,5,6-pentafluoro-, Benzoic acid, pentafluoro, DTXCID7042772, 2,3,4,5,6Pentafluorobenzoic acid, Benzoic acid, 2,3,4,5,6pentafluoro, 210-026-6, 2,3,4,5,6-Pentafluorobenzoicacid, B4JCP8R5GJ, NSC-88337, C7HF5O2, MFCD00002406, UNII-B4JCP8R5GJ, NCIOpen2_005348, SCHEMBL203915, SCHEMBL217793, CHEMBL3092378, YZERDTREOUSUHF-UHFFFAOYSA-, NSC88337, SBB064154, 2,3,4,5,6-pentafluoro-benzoic acid, AKOS000119713, AC-4654, PB47373, AS-11945, 2,3,4,5,6-Pentafluorobenzoic acid, 99%, A8421, CS-0030580, NS00042893, P0806, ST50307987, EN300-20106, D72572, F0138-0023, Z104476874, InChI=1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

Application

Pentafluorobenzoic Acid is widely used as a derivatization agent in GC-MS and HPLC analysis to enhance detection sensitivity of amines and alcohols. It serves as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and liquid crystals due to its electron-deficient aromatic ring. The compound is also employed in materials science for designing fluorinated polymers and ligands in catalysis.

Safety and Hazards

GHS Hazard Statements

• H301 (67.2%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (19%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (67.2%)
• Acute Tox. 4 (19%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (98.3%)

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