Description

2-Fluoro-5-methylphenyl isocyanate (CAS No. 190774-50-6) is a highly reactive aromatic isocyanate derivative with the molecular formula C₈H₆FNO. This compound, also known as 1-fluoro-2-isocyanato-4-methylbenzene, is a valuable building block in organic synthesis and pharmaceutical research. Its unique structure, featuring both a reactive isocyanate group and a fluorine substituent, makes it an essential reagent for the preparation of ureas, carbamates, and other nitrogen-containing heterocycles. The compound is supplied as a high-purity liquid (typically >95% by GC) and should be stored under inert conditions to prevent moisture-induced degradation. Ideal for researchers in medicinal chemistry, material science, and agrochemical development, this specialty chemical is available in quantities ranging from grams to kilograms to meet both lab-scale and pilot-scale needs.

Properties

• CAS Number: 190774-50-6
• Complexity: 177
• IUPAC Name: 1-fluoro-2-isocyanato-4-methyl-benzene
• InChI: InChI=1S/C8H6FNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
• InChI Key: GLSUJZPVKMKUPJ-UHFFFAOYSA-N
• Exact Mass: 151.043341977
• Molecular Formula: C8H6FNO
• Molecular Weight: 151.14
• SMILES: CC1=CC(=C(C=C1)F)N=C=O
• Topological: 29.4
• Monoisotopic Mass: 151.043341977
• Synonyms: 2-Fluoro-5-methylphenyl isocyanate, 190774-50-6, DTXSID90369875, DTXCID40320911, 626-047-2, 1-fluoro-2-isocyanato-4-methylbenzene, Benzene, 1-fluoro-2-isocyanato-4-methyl-, 2-Fluoro-5-MethylphenylIsocyanate, 1-FLUORO-2-ISOCYANATO-4-METHYL-BENZENE, 2-fluoro-5-methylbenzenisocyanate, MFCD00673050, SCHEMBL58424, 2-fluoro-5-methyl-phenylisocyanate, GEO-01411, SBB064755, AKOS009158726, 1-isocyanato-2-fluoro-5-methyl benzene, PS-10285, 2-Fluoro-5-methylphenyl isocyanate, 98%, DB-012005, ST50824257, EN300-146892

Application

2-Fluoro-5-methylphenyl isocyanate is primarily used as a key intermediate in the synthesis of pharmaceutical compounds, particularly those targeting central nervous system disorders. Its fluorine moiety enhances bioavailability and metabolic stability in drug candidates. The compound also finds application in polymer chemistry as a crosslinking agent for specialty polyurethanes with enhanced thermal resistance. Researchers utilize it to develop novel liquid crystal materials and advanced agrochemicals with improved pesticidal activity.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (97.6%): 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 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (97.6%)
• Eye Irrit. 2 (97.6%)
• Acute Tox. 4 (100%)
• STOT SE 3 (97.6%)

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