Description

Ethyl 2-isothiocyanatoacetate (CAS No. 24066-82-8) is a high-purity organic compound with the molecular formula C₅H₇NO₂S, widely used in synthetic organic chemistry and pharmaceutical research. This clear to pale yellow liquid exhibits a characteristic pungent odor and is highly reactive due to the presence of the isothiocyanate functional group. With a molecular weight of 145.18 g/mol, it is soluble in common organic solvents such as ethanol, acetone, and dichloromethane but insoluble in water. Ideal for peptide coupling, heterocycle synthesis, and as a versatile building block in medicinal chemistry, this reagent is rigorously tested for quality (typically ≥95% purity by GC) and supplied in tightly sealed amber glass bottles to ensure stability. Store under inert conditions at 2-8°C to prevent degradation.

Properties

• CAS Number: 24066-82-8
• Complexity: 140
• IUPAC Name: ethyl 2-isothiocyanatoacetate
• InChI: InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3
• InChI Key: IYPSSPPKMLXXRN-UHFFFAOYSA-N
• Exact Mass: 145.01974964
• Molecular Formula: C5H7NO2S
• Molecular Weight: 145.18
• SMILES: CCOC(=O)CN=C=S
• Topological: 70.8
• Monoisotopic Mass: 145.01974964
• Synonyms: Ethyl isothiocyanatoacetate, 24066-82-8, Ethyl 2-isothiocyanatoacetate, Ethyl isothiocyanoacetate, ACETIC ACID, ISOTHIOCYANATO-, ETHYL ESTER, Carbethoxymethyl isothiocyanate, Carboethoxymethyl isothiocyanate, BRN 0507542, Acetic acid, 2-isothiocyanato-, ethyl ester, DTXSID40885252, 2-04-00-00800 (Beilstein Handbook Reference), DTXCID801024643, 417-720-1, 607-312-1, ethoxycarbonylmethylisothiocyanate, Carbethoxymethylisothiocyanate, Ethoxycarbonylmethyl Isothiocyanate, Isothiocyanatoacetic Acid Ethyl Ester, MFCD00060677, ethyl-2-isothiocyanato acetate, SCHEMBL2042195, Ethyl isothiocyanatoacetate, 97%, ethyl N-(thioxomethylidene)glycinate, isothiocyanato-acetic acid-ethy ester, STL185593, Isothiocyanato-acetic acid ethyl ester, AKOS003354685, FS-4463, A4986, I0558, NS00122426, D91182

Application

Ethyl 2-isothiocyanatoacetate serves as a key intermediate in the synthesis of thiourea derivatives and heterocyclic compounds, particularly in drug discovery. It is employed in peptide modifications to introduce isothiocyanate groups for bioconjugation and crosslinking applications. Researchers also utilize it in the preparation of agrochemicals and functionalized polymers due to its reactive isothiocyanate moiety.

Safety and Hazards

GHS Hazard Statements

• H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (97.8%): 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 (97.8%): 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, 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. 3 (50%)
• Acute Tox. 4 (50%)
• Acute Tox. 4 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 3 (50%)
• Acute Tox. 4 (50%)
• STOT SE 3 (100%)

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