Description

2-Cyanophenyl trifluoromethanesulfonate (CAS No. 138313-23-2) is a high-purity chemical reagent with the molecular formula C₈H₄F₃NO₃S. This compound, also known as (2-cyanophenyl) trifluoromethanesulfonate, is a versatile triflate ester widely used in organic synthesis and pharmaceutical research. Its unique structure, featuring a cyano group and a highly reactive trifluoromethanesulfonate (triflate) moiety, makes it an excellent electrophile for coupling reactions, nucleophilic substitutions, and palladium-catalyzed cross-coupling processes. Our product is rigorously tested for purity and stability, ensuring optimal performance in sensitive applications. Suitable for use in anhydrous conditions, it is supplied in sealed packaging to maintain integrity. Researchers and scientists can rely on this reagent for precise and reproducible results in complex synthetic pathways.

Properties

• CAS Number: 138313-23-2
• Complexity: 389
• IUPAC Name: (2-cyanophenyl) trifluoromethanesulfonate
• InChI: InChI=1S/C8H4F3NO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H
• InChI Key: BLCNYQRVZUFCJU-UHFFFAOYSA-N
• Exact Mass: 250.98639865
• Molecular Formula: C8H4F3NO3S
• Molecular Weight: 251.18
• SMILES: C1=CC=C(C(=C1)C#N)OS(=O)(=O)C(F)(F)F
• Topological: 75.5
• Monoisotopic Mass: 250.98639865
• Synonyms: 2-cyanophenyl trifluoromethanesulfonate, 138313-23-2, 978-504-3, (2-cyanophenyl) trifluoromethanesulfonate, starbld0033766, SCHEMBL4443907, SCHEMBL28030776

Application

2-Cyanophenyl trifluoromethanesulfonate is primarily employed as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. Its triflate group serves as an excellent leaving group in Suzuki-Miyaura and other cross-coupling reactions, enabling the formation of carbon-carbon bonds. The compound is also utilized in the preparation of heterocyclic compounds and functionalized aromatics. Its stability under various reaction conditions makes it a preferred choice for multi-step synthetic routes.

Safety and Hazards

GHS Hazard Statements

• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P361+P364, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Acute Tox. 3 (100%)
• Skin Corr. 1B (100%)
• STOT SE 3 (100%)

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