Description

4-Fluorophenyl isothiocyanate (CAS No. 1544-68-9) is a high-purity organic compound with the molecular formula C₇H₄FNS and IUPAC name 1-fluoro-4-isothiocyanatobenzene. This specialized reagent is widely used in organic synthesis, pharmaceutical research, and material science due to its reactive isothiocyanate functional group. It is a clear to pale yellow liquid with a characteristic pungent odor, soluble in organic solvents such as dichloromethane, acetone, and ethanol. Our product is rigorously tested for purity (typically ≥98% by GC or HPLC) and stability, ensuring optimal performance in demanding applications. Proper storage under inert atmosphere and refrigeration is recommended to maintain its reactivity. Suitable for use in peptide coupling, heterocycle synthesis, and as a derivatization agent in analytical chemistry.

Properties

• CAS Number: 1544-68-9
• Complexity: 146
• IUPAC Name: 1-fluoro-4-isothiocyanato-benzene
• InChI: InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChI Key: NFIUJHJMCQQYDL-UHFFFAOYSA-N
• Exact Mass: 153.00484847
• Molecular Formula: C7H4FNS
• Molecular Weight: 153.18
• SMILES: C1=CC(=CC=C1N=C=S)F
• Topological: 44.5
• Monoisotopic Mass: 153.00484847
• Synonyms: 4-Fluorophenyl isothiocyanate, p-Fluorophenyl isothiocyanate, Benzene, 1-fluoro-4-isothiocyanato-, EINECS 216-280-4, NSC 78433, BRN 0636596, DTXSID3061768, 4-12-00-01110 (Beilstein Handbook Reference), DTXCID1034973, 216-280-4, nfiujhjmcqqydl-uhfffaoysa-n, 1544-68-9, 1-Fluoro-4-isothiocyanatobenzene, 4-fluorophenylisothiocyanate, 1-fluoro-4-isothiocyanato-benzene, ISOTHIOCYANIC ACID, p-FLUOROPHENYL ESTER, 4-fluorobenzenisothiocyanate, Isothiocyanic Acid 4-Fluorophenyl Ester, MFCD00004809, WLN: SCNR DF, 4fluorophenyl isothiocyanate, 4-fluoro-phenylisothiocyanate, 4-fluorophenyl-isothiocyanate, SCHEMBL457225, 4-fluoro-phenyl isothiocyanate, CHEMBL4646848, 1-isothiocyanato-4-fluorobenzene, 1-Fluoro-4-isothiocyanatobenzene #, NSC78433, 4-Fluorophenyl isothiocyanate, 98%, 1-fluoranyl-4-isothiocyanato-benzene, BBL012572, GEO-04330, NSC-78433, SBB055076, STL163642, AKOS000212244, BP-12925, PS-10310, DB-043222, F0644, NS00047599, ST50824402, EN300-17378, A809538, F2121-0327

Application

4-Fluorophenyl isothiocyanate serves as a versatile building block in medicinal chemistry for the synthesis of fluorinated pharmaceuticals and bioactive compounds. It is particularly valuable in the preparation of thiourea derivatives through reactions with amines. Researchers utilize this reagent for fluorescent labeling and as a precursor in materials science for advanced polymer development. Its electron-withdrawing fluorine moiety enhances reactivity in nucleophilic aromatic substitution reactions.

Safety and Hazards

GHS Hazard Statements

• H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H317 (87%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H334 (87%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

Precautionary Statements

• P233, P260, P261, P264, P271, P272, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1C (97.8%)
• Skin Sens. 1 (87%)
• Resp. Sens. 1 (87%)

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