Description

2,4-Difluorophenyl isocyanate (CAS No. 59025-55-7) is a highly reactive aromatic isocyanate with the molecular formula C₇H₃F₂NO. This compound, also known by its IUPAC name 2,4-difluoro-1-isocyanatobenzene, is a valuable building block in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty polymers. Its unique structure, featuring two fluorine atoms at the 2- and 4-positions of the phenyl ring, enhances its reactivity and selectivity in nucleophilic addition reactions. The isocyanate group (-NCO) readily reacts with amines, alcohols, and other nucleophiles to form ureas, carbamates, and other derivatives. This product is supplied as a high-purity liquid, ensuring optimal performance in demanding synthetic applications. Proper handling under inert conditions is recommended due to its moisture sensitivity and potential toxicity.

Properties

• CAS Number: 59025-55-7
• Complexity: 179
• IUPAC Name: 2,4-difluoro-1-isocyanato-benzene
• InChI: InChI=1S/C7H3F2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChI Key: HNENEALJPWJWJY-UHFFFAOYSA-N
• Exact Mass: 155.01827004
• Molecular Formula: C7H3F2NO
• Molecular Weight: 155.10
• SMILES: C1=CC(=C(C=C1F)F)N=C=O
• Topological: 29.4
• Monoisotopic Mass: 155.01827004
• Synonyms: 2,4-Difluorophenyl isocyanate, 59025-55-7, Benzene, 2,4-difluoro-1-isocyanato-, DTXSID40343928, DTXCID90295004, 628-125-1, hnenealjpwjwjy-uhfffaoysa-n, 2,4-Difluoro-1-isocyanatobenzene, 2,4-Difluorophenylisocyanate, 2,4-difluoro-1-isocyanato-benzene, MFCD00001997, Isocyanic Acid 2,4-Difluorophenyl Ester, 2,4-diflurophenylisocyanate, SCHEMBL76596, 2,4 difluorophenyl isocyanate, 2,4-di-fluorophenylisocyanate, 2,4-diflourophenyl isocyanate, 2,4-difluorophenyl-isocyanate, 2,4-difluoro phenyl isocyanate, 2,4-Di fluorophenyl isocyanate, 1-isocyanato-2,4-difluorobenzene, 2,4-difluoro-1-isocyanato benzene, ALBB-003033, 2,4-Difluoro-1-isocyanatobenzene #, SBB006537, STK502553, 2,4-Difluorophenyl isocyanate, 99%, AKOS000120723, AB00185, AC-9799, PS-10291, D3086, ST50824498, EN300-20921, A21650, Benzene, 2,4-difluoro-1-isocyanato- (9CI);Isocyanic Acid 2,4-Difluorophenyl Ester

Application

2,4-Difluorophenyl isocyanate is widely used as a key intermediate in the synthesis of pharmaceuticals, particularly in the development of antifungal and antibacterial agents. Its reactivity with amines enables the formation of urea derivatives, which are common pharmacophores in drug discovery. In agrochemical research, it serves as a precursor for herbicides and pesticides due to its ability to modify biological activity. Additionally, it is employed in polymer chemistry to create specialized polyurethanes and coatings with enhanced properties. Researchers also utilize this compound in the development of fluorescent probes and other advanced materials.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H301 (13%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (87%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Acute Tox. 3 (13%)
• Acute Tox. 4 (87%)
• Acute Tox. 4 (87%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (87%)
• Resp. Sens. 1 (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.