Description

Pentafluorobenzoyl chloride (CAS 2251-50-5) is a highly reactive and versatile fluorinated aromatic acyl chloride with the molecular formula C₇ClF₅O. This compound, also known as 2,3,4,5,6-pentafluorobenzoyl chloride, is characterized by its five fluorine substituents on the benzene ring, which enhance its electron-withdrawing properties and reactivity. It is a clear to pale yellow liquid with a pungent odor, typically stored under inert conditions to prevent hydrolysis. Pentafluorobenzoyl chloride is widely used as a derivatization agent in analytical chemistry, particularly in GC-MS and HPLC applications, due to its ability to form stable, volatile derivatives with amines, alcohols, and other nucleophiles. It is also employed as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty materials. Suitable for laboratory and industrial use, this compound is handled with care due to its corrosive nature and moisture sensitivity.

Properties

• CAS Number: 2251-50-5
• Complexity: 222
• IUPAC Name: 2,3,4,5,6-pentafluorobenzoyl chloride
• InChI: InChI=1S/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10
• InChI Key: MYHOHFDYWMPGJY-UHFFFAOYSA-N
• Exact Mass: 229.9557831
• Molecular Formula: C7ClF5O
• Molecular Weight: 230.52
• SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)C(=O)Cl
• Topological: 17.1
• Monoisotopic Mass: 229.9557831
• Synonyms: Pentafluorobenzoyl chloride, 2251-50-5, 2,3,4,5,6-Pentafluorobenzoyl chloride, 4RXU8P4SDS, EINECS 218-842-4, NSC 97002, NSC-97002, CHEBI:39425, DTXSID90177033, 2,3,4,5,6-PENTAFLUOROBENZOIC ACID CHLORIDE, BENZOYL CHLORIDE, 2,3,4,5,6-PENTAFLUORO-, DTXCID0099524, 218-842-4, myhohfdywmpgjy-uhfffaoysa-n, pentafluorobenzyl chloride, pentafluorobenzoylchloride, Perfluorobenzoyl chloride, Benzoyl chloride, pentafluoro-, MFCD00000657, pentafluorobenzoychloride, C7ClF5O, NSC97002, UNII-4RXU8P4SDS, SCHEMBL1657, ALBB-012046, BBL015054, SBB051066, AKOS005173371, 2,3,4,5,6-pentafluorobenzoylchloride, PS-10681, DB-045939, NS00049161, P0807, ST50949102, EN300-20107, 2,3,4,5,6-Pentafluorobenzoyl chloride, 99%, Q27119861, F0001-0792

Application

Pentafluorobenzoyl chloride is primarily used as a derivatizing agent in analytical chemistry to enhance the detection of polar compounds such as amines and alcohols by gas chromatography-mass spectrometry (GC-MS). It is also utilized in the synthesis of fluorinated pharmaceuticals and agrochemicals, where its electron-withdrawing properties improve metabolic stability. Additionally, this compound serves as a building block for advanced materials, including liquid crystals and polymers, due to its unique fluorinated aromatic structure.

Safety and Hazards

GHS Hazard Statements

• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (100%)

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