Description

1,4-Difluoro-2-isocyanatobenzene (CAS No. 39718-32-6) is a high-purity aromatic isocyanate compound with the molecular formula C₇H₃F₂NO. This specialized chemical features a benzene ring substituted with two fluorine atoms at the 1- and 4-positions and a reactive isocyanate group (-N=C=O) at the 2-position. With a molecular weight of 155.10 g/mol, this compound is particularly valuable in advanced organic synthesis and pharmaceutical research due to its dual functionality as both an electrophile (isocyanate) and a fluorinated aromatic building block. The product is supplied as a clear to pale yellow liquid (exact physical state depends on storage conditions) and should be handled under inert atmosphere due to moisture sensitivity. Typical purity ≥95% (GC), with exact specifications available on request. Suitable for use in Suzuki couplings, urea formations, and other nucleophilic addition reactions.

Properties

• CAS Number: 39718-32-6
• Complexity: 179
• IUPAC Name: 1,4-difluoro-2-isocyanato-benzene
• InChI: InChI=1S/C7H3F2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
• InChI Key: SNHIIFOXCRYGGY-UHFFFAOYSA-N
• Exact Mass: 155.01827004
• Molecular Formula: C7H3F2NO
• Molecular Weight: 155.10
• SMILES: C1=CC(=C(C=C1F)N=C=O)F
• Topological: 29.4
• Monoisotopic Mass: 155.01827004
• Synonyms: 39718-32-6, 1,4-difluoro-2-isocyanatobenzene, 623-606-2, 2,5-Difluorophenyl isocyanate, MFCD00013843, 2,5-difluorobenzenisocyanate, 2,5-Difluorophenylisocyanate, Benzene, 1,4-difluoro-2-isocyanato-, Isocyanic Acid 2,5-Difluorophenyl Ester, SCHEMBL546406, DTXSID30369819, SNHIIFOXCRYGGY-UHFFFAOYSA-N, ALBB-003023, BBL037649, GEO-01059, SBB046950, STK502543, 2,5-Difluorophenyl isocyanate, 98%, AKOS000196282, 1,4-bis(fluoranyl)-2-isocyanato-benzene, PS-10290, SY050167, D3695, ST50824500, A12487, EN300-149679, A824707

Application

1,4-Difluoro-2-isocyanatobenzene serves as a key intermediate in pharmaceutical development, particularly for creating fluorinated urea derivatives through reactions with amines. The compound’s isocyanate group enables efficient conjugation with biomolecules for proteomics research, while its fluorinated aromatic structure contributes to enhanced metabolic stability in drug candidates. Researchers utilize this chemical in materials science to synthesize fluorinated polyurethanes with unique surface properties.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (89.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (10.9%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H332 (89.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H334 (13%): 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+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, 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. 4 (89.1%)
• Acute Tox. 4 (89.1%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (97.8%)
• Acute Tox. 2 (10.9%)
• Acute Tox. 4 (89.1%)
• Resp. Sens. 1 (13%)
• STOT SE 3 (100%)

If you are interested or have any questions, please contact us at support@atomfair.com

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