Description

3,4-Difluorophenyl Isothiocyanate (CAS No. 113028-75-4) is a high-purity fluorinated aromatic isothiocyanate compound with the molecular formula C₇H₃F₂NS. This reagent is widely used in organic synthesis, pharmaceutical research, and material science due to its reactive isothiocyanate (-N=C=S) group and fluorine substitution, which enhances its electrophilic properties. The IUPAC name for this compound is 1,2-difluoro-4-isothiocyanatobenzene. It is supplied as a clear to pale yellow liquid with a characteristic pungent odor and should be stored under inert conditions to prevent degradation. Ideal for nucleophilic addition reactions, peptide coupling, and heterocycle formation, this compound is a valuable building block for advanced chemical applications.

Properties

• CAS Number: 113028-75-4
• Complexity: 179
• IUPAC Name: 1,2-difluoro-4-isothiocyanato-benzene
• InChI: InChI=1S/C7H3F2NS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
• InChI Key: SVZKYXSJICYUOH-UHFFFAOYSA-N
• Exact Mass: 170.99542660
• Molecular Formula: C7H3F2NS
• Molecular Weight: 171.17
• SMILES: C1=CC(=C(C=C1N=C=S)F)F
• Topological: 44.5
• Monoisotopic Mass: 170.99542660
• Synonyms: 3,4-Difluorophenyl isothiocyanate, 113028-75-4, DTXSID00374278, DTXCID80325309, 671-350-5, 1,2-difluoro-4-isothiocyanatobenzene, 3,4-difluorophenylisothiocyanate, Benzene,1,2-difluoro-4-isothiocyanato-, MFCD00175109, SCHEMBL1170171, 3,4-difluorobenzenisothiocyanate, ALBB-021416, BBL100050, CK2528, GEO-02868, SBB066395, STL185688, AKOS000212502, AC-6377, FS-4118, Benzene, 1,2-difluoro-4-isothiocyanato-, SY050546, 3 pound not4-Difluorophenyl isothiocyanate, DB-002491, D4458, Isothiocyanic Acid 3,4-Difluorophenyl Ester, EN300-1263630

Application

3,4-Difluorophenyl Isothiocyanate is primarily used as a key intermediate in the synthesis of fluorinated pharmaceuticals, agrochemicals, and specialty materials. Its reactive isothiocyanate group enables efficient conjugation with amines, alcohols, and thiols, making it useful for labeling biomolecules or modifying polymers. Researchers also employ it in the development of fluorescent probes and bioactive compounds due to its electron-withdrawing fluorine substituents. Additionally, it serves as a precursor for thiourea derivatives in medicinal chemistry.

Safety and Hazards

GHS Hazard Statements

• H301+H311+H331 (25%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302+H332 (25%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
• H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (75%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (75%)
• Acute Tox. 4 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (75%)
• STOT SE 3 (100%)

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