Description

tert-Butyl isocyanoacetate (CAS No. 2769-72-4) is a highly versatile organic compound with the molecular formula C₇H₁₁NO₂. This colorless to pale yellow liquid is widely used in organic synthesis, particularly in the preparation of heterocycles, peptides, and other bioactive molecules. Its IUPAC name, tert-butyl 2-isocyanoacetate, reflects its functional groups: an isocyano moiety and a tert-butyl ester, which contribute to its reactivity and stability under various conditions.

With a purity of ≥95% (GC), this reagent is ideal for researchers in medicinal chemistry, catalysis, and materials science. It is packaged under inert gas to ensure stability and shipped with detailed technical data, including NMR and MS spectra. Store in a cool, dry place away from moisture and strong oxidizers.

Properties

• CAS Number: 2769-72-4
• Complexity: 170
• IUPAC Name: tert-butyl 2-isocyanoacetate
• InChI: InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3
• InChI Key: IQSYKHVFMYGJER-UHFFFAOYSA-N
• Exact Mass: 141.078978594
• Molecular Formula: C7H11NO2
• Molecular Weight: 141.17
• SMILES: CC(C)(C)OC(=O)C[N+]#[C-]
• Topological: 30.7
• Monoisotopic Mass: 141.078978594
• Synonyms: tert-Butyl isocyanoacetate, 2769-72-4, DTXSID70374780, DTXCID90325810, 628-840-9, Tert-butyl 2-isocyanoacetate, Acetic acid, 2-isocyano-, 1,1-dimethylethyl ester, T-butyl isocyanoacetate, tert-butylisocyanoacetate, MFCD00042952, SCHEMBL768870, isocyanoacetic acid tert.-butyl ester, AKOS015959163, FB32231, GS-0319, SY019497, EN300-86222, D86355

Application

tert-Butyl isocyanoacetate is a key building block in multicomponent reactions (MCRs), such as the Ugi and Passerini reactions, enabling rapid synthesis of complex scaffolds. It is also employed in peptide modifications and as a precursor for agrochemicals and pharmaceuticals. Its isocyano group facilitates cycloadditions and nucleophilic additions, making it valuable for heterocycle formation.

Safety and Hazards

GHS Hazard Statements

• H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]
• H332 (93%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

• P261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501

Hazard Classes and Categories

• Acute Tox. 4 (93%)
• Acute Tox. 4 (93%)

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