Description

3,4-Difluorophenyl isocyanate (CAS No. 42601-04-7) is a highly reactive aromatic isocyanate with the molecular formula C₇H₃F₂NO. This compound, also known by its IUPAC name 1,2-difluoro-4-isocyanatobenzene, is a valuable building block in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty polymers. Its unique difluorophenyl moiety enhances the metabolic stability and lipophilicity of derived compounds, making it a preferred choice for medicinal chemistry applications.

Our product is synthesized under stringent quality control measures to ensure high purity (>98%) and consistency. It is supplied as a clear to pale yellow liquid, packaged under inert conditions to prevent moisture-induced degradation. Ideal for researchers and industrial scientists, this compound is compatible with a wide range of nucleophiles, including amines and alcohols, facilitating the synthesis of ureas, carbamates, and other functionalized derivatives.

Key Synonyms: 3,4-Difluorophenyl isocyanate, 42601-04-7, DTXSID80370455, DTXCID10321490, 627-602-1.

Properties

• CAS Number: 42601-04-7
• Complexity: 179
• IUPAC Name: 1,2-difluoro-4-isocyanato-benzene
• InChI: InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChI Key: YBWJVFMNWMLZEN-UHFFFAOYSA-N
• Exact Mass: 155.01827004
• Molecular Formula: C7H3F2NO
• Molecular Weight: 155.10
• SMILES: C1=CC(=C(C=C1N=C=O)F)F
• Topological: 29.4
• Monoisotopic Mass: 155.01827004
• Synonyms: 3,4-Difluorophenyl isocyanate, 42601-04-7, DTXSID80370455, DTXCID10321490, 627-602-1, 1,2-difluoro-4-isocyanatobenzene, 3,4-Difluorophenylisocyanate, MFCD00065711, Isocyanic Acid 3,4-Difluorophenyl Ester, 3,4-Difluoro phenyl isocyanate, 3,4-difluorobenzenisocyanate, 1,2-DIFLUORO-4-ISOCYANATO-BENZENE, 3,4-difluoro-phenylisocyanate, SCHEMBL161540, 3,4-difluoro-phenyl isocyanate, YBWJVFMNWMLZEN-UHFFFAOYSA-N, 1-isocyanato-3,4-difluoro benzene, BBL100554, GEO-01057, SBB087048, STL554348, 3,4-Difluorophenyl isocyanate, 97%, AKOS000190891, AB02669, 1,2-bis(fluoranyl)-4-isocyanato-benzene, PS-10295, DB-050946, D3696, ST50824501, EN300-146936, A825958

Application

3,4-Difluorophenyl isocyanate is widely used as a key intermediate in the synthesis of bioactive molecules, including pharmaceutical candidates and agrochemicals. Its reactivity with amines enables the preparation of urea derivatives, which are prevalent in drug discovery for their therapeutic potential. Additionally, this compound is employed in material science for modifying polymers and coatings to enhance durability and chemical resistance. Researchers also utilize it in cross-coupling reactions to introduce fluorinated aromatic groups into complex organic frameworks.

Safety and Hazards

GHS Hazard Statements

• H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (95.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (95.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 4 (95.3%)
• Acute Tox. 4 (95.3%)
• Skin Irrit. 2 (97.7%)
• Eye Irrit. 2 (97.7%)
• Acute Tox. 4 (95.3%)
• STOT SE 3 (97.7%)

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