Description

4-Fluorophenyl isocyanate (CAS No. 1195-45-5) is a high-purity aromatic isocyanate with the molecular formula C₇H₄FNO. This reactive compound, also known as 1-fluoro-4-isocyanatobenzene, is widely used in organic synthesis and pharmaceutical research due to its versatile electrophilic properties. The product is supplied as a clear to pale yellow liquid with a characteristic pungent odor, and it should be handled under inert conditions to prevent moisture-induced degradation. Ideal for nucleophilic addition reactions, 4-Fluorophenyl isocyanate is a key intermediate in the preparation of ureas, carbamates, and other functionalized aromatic compounds. Suitable for researchers and industrial applications, this compound is rigorously tested for purity and stability to ensure optimal performance in demanding synthetic workflows.

Properties

• CAS Number: 1195-45-5
• Complexity: 146
• IUPAC Name: 1-fluoro-4-isocyanato-benzene
• InChI: InChI=1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChI Key: DSVGFKBFFICWLZ-UHFFFAOYSA-N
• Exact Mass: 137.027691913
• Molecular Formula: C7H4FNO
• Molecular Weight: 137.11
• SMILES: C1=CC(=CC=C1N=C=O)F
• Topological: 29.4
• Monoisotopic Mass: 137.027691913
• Synonyms: 4-Fluorophenyl isocyanate, 1195-45-5, Benzene, 1-fluoro-4-isocyanato-, EINECS 214-799-0, DTXSID00152472, NSC 82348, DTXCID1074963, 206-966-1, 214-799-0, 1-Fluoro-4-isocyanatobenzene, 4-fluorophenylisocyanate, p-Fluorophenyl isocyanate, B2A7JE8GHW, NSC-82348, 4-fluorobenzenisocyanate, MFCD00002023, 1-fluoro-4-isocyanato-benzene, Isocyanic Acid 4-Fluorophenyl Ester, p-fluorophenylisocyanate, 4fluorophenyl isocyanate, p-fluor-phenylisocyanate, 4-Fluoroisocyanatobenzene, 4-fluoro phenylisocyanate, 4-fluoro-phenylisocyanate, 4-fluorophenyl-isocyanate, UNII-B2A7JE8GHW, parafluorophenyl isocyanate, 4-fluoro phenyl isocyanate, 4-fluoro-phenyl isocyanate, para-fluorophenyl isocyanate, SCHEMBL93163, 4-fluoro-1-isocyanatobenzene, 1-Fluoro-4-isocyanatobenzene #, SCHEMBL16370182, SCHEMBL27852598, 4-Fluorophenyl isocyanate, 99%, DSVGFKBFFICWLZ-UHFFFAOYSA-, Isocyanic acid p-fluorophenyl ester, ALBB-007519, NSC82348, Isocyanic acid, p-fluorophenyl ester, GEO-03776, SBB032971, STK504589, AKOS000120358, FF07776, AS-19235, DB-041478, I0339, ST51047884, EN300-20381, F1945-0006, InChI=1/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Application

4-Fluorophenyl isocyanate is primarily used as a building block in the synthesis of pharmaceuticals, agrochemicals, and specialty polymers. It serves as a key intermediate in the preparation of urea derivatives and carbamates through reactions with amines and alcohols. The compound is also employed in the development of fluorescent probes and advanced materials due to its reactive isocyanate group. Researchers utilize it in peptide modification and crosslinking applications to introduce fluorinated aromatic moieties.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H301 (14.6%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (85.4%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (85.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (14.6%): Causes skin irritation [Warning Skin corrosion/irritation]
• H317 (85.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (10.4%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H332 (85.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H334 (95.8%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
• H335 (14.6%): 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, P272, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+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 (14.6%)
• Acute Tox. 4 (85.4%)
• Acute Tox. 4 (85.4%)
• Skin Irrit. 2 (14.6%)
• Skin Sens. 1 (85.4%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (85.4%)
• Resp. Sens. 1 (95.8%)
• STOT SE 3 (14.6%)

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