Description

Pentafluorobenzaldehyde (CAS No. 653-37-2) is a highly fluorinated aromatic aldehyde with the molecular formula C₇HF₅O. This compound, also known by its IUPAC name 2,3,4,5,6-pentafluorobenzaldehyde, is a versatile building block in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty materials. Its unique electron-withdrawing pentafluoro substitution enhances reactivity in nucleophilic aromatic substitution (S_NAr) reactions, making it invaluable for designing fluorinated analogs of bioactive molecules. The product is supplied as a clear to pale-yellow liquid with high purity (>98%), ensuring optimal performance in sensitive applications. Store in a cool, dry place under inert atmosphere to maintain stability.

Properties

• CAS Number: 653-37-2
• Complexity: 183
• IUPAC Name: 2,3,4,5,6-pentafluorobenzaldehyde
• InChI: InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H
• InChI Key: QJXCFMJTJYCLFG-UHFFFAOYSA-N
• Exact Mass: 195.99475546
• Molecular Formula: C7HF5O
• Molecular Weight: 196.07
• SMILES: C(=O)C1=C(C(=C(C(=C1F)F)F)F)F
• Topological: 17.1
• Monoisotopic Mass: 195.99475546
• Synonyms: Pentafluorobenzaldehyde, 2,3,4,5,6-Pentafluorobenzaldehyde, 653-37-2, Perfluorobenzaldehyde, Benzaldehyde, pentafluoro-, Benzaldehyde, 2,3,4,5,6-pentafluoro-, S9YIE3JZ4K, EINECS 211-502-6, NSC 96967, NSC-96967, FORMYLPENTAFLUOROBENZENE, DTXSID4022101, DTXCID802101, Benzaldehyde, pentafluoro-(8CI), Benzaldehyde, pentafluoro-(8CI)(9CI), 211-502-6, C7HF5O, UNII-S9YIE3JZ4K, MFCD00003303, pentafluoro-benzaldehyde, SCHEMBL317183, SCHEMBL419449, QJXCFMJTJYCLFG-UHFFFAOYSA-, 2,4,5,6-Pentafluorobenzaldehyde, NSC96967, Benzaldehyde,3,4,5,6-pentafluoro-, SBB064698, STK400424, AKOS000119712, CS-W004670, AS-10000, 2,3,4,5,6-Pentafluorobenzaldehyde, 98%, DB-054801, NS00042708, P0746, ST50308060, EN300-20105, Q27289101, F0001-1755, Z104476872, InChI=1/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H

Application

Pentafluorobenzaldehyde is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals. Its electron-deficient aromatic ring facilitates efficient coupling reactions, such as Suzuki-Miyaura and Heck reactions, for creating complex fluorinated scaffolds. Researchers also employ it in the development of liquid crystals and OLED materials due to its strong electron-withdrawing properties. Additionally, it serves as a derivatization agent in analytical chemistry for enhancing detection sensitivity in GC/MS and HPLC analyses.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (82%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (82%)
• STOT SE 3 (98%)

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