91095

Trichloroacetyl isocyanate

purum, ≥97.0% (GC)

• Sinônimo(s): 2,2,2-Trichloroacetyl isocyanate, alpha,alpha,alpha-Trichloroacetyl isocyanate
• Fórmula linear: Cl₃CCONCO
• Número CAS: 3019-71-4
• Peso molecular: 188.40
• Beilstein: 971201
• Número CE: 221-165-7
• Número MDL: MFCD00002033
• Código UNSPSC: 12352100
• ID de substância PubChem: 329769998
• NACRES: NA.22

Propriedades

• grau: purum
• Nível de qualidade: 100
• Ensaio: ≥97.0% (GC)
• Formulário: liquid
• índice de refração: n20/D 1.480 (lit.); n20/D 1.480
• p.e.: 80-85 °C/20 mmHg (lit.)
• densidade: 1.581 g/mL at 25 °C (lit.)
• grupo funcional: amine; chloro; isocyanate
• temperatura de armazenamento: 2-8°C
• cadeia de caracteres SMILES: ClC(Cl)(Cl)C(=O)N=C=O
• InChI: 1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
• chave InChI: GRNOZCCBOFGDCL-UHFFFAOYSA-N

Descrição

Descrição geral

Trichloroacetyl isocyanate (TAI) is a versatile building block in organic synthesis. [1]It is also used as an in situ derivatizing reagent [2]for the characterization of phenols, alcohols, and amines.[3]

Aplicação

• One-pot synthesis of 2-acylaminobenzimidazoles: A study on the synthesis of 2-acylaminobenzimidazoles via a reaction between trichloroacetyl isocyanate and 1,2-phenylenediamine derivatives (Shajari et al., 2018).


• Cabamothioate compounds: Research on the synthesis of S-aryl (trichloroacetyl) carbamothioate from a reaction of 2-naphthalenethiol or thiophenol derivatives and trichloroacetyl isocyanate (Shajari et al., 2021).


• Chiral calyx[4]arenes: Diastereoselective synthesis of inherently chiral calyx[4]arenes via reaction of trichloroacetyl isocyanate with 1,3-dihydroxy calixarene (Boyko et al., 2016).

Outras notas

Derivatizing reagent for the structural assignment to hydroxy compounds by NMR[4][5][6]; Used in negative ion chemical ionization mass spectrometry[7]

Informações de segurança

• Pictogramas: GHS06,GHS08,GHS05
• Palavra indicadora: Danger
• Frases de perigo: H311 + H331,H314,H317,H334
• Declarações de precaução: P261 - P271 - P280 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338
• Classificações de perigo: Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Eye Dam. 1 - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1
• Código de classe de armazenamento: 6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials
• Classe de risco de água (WGK): WGK 3
• Ponto de fulgor (°F): 150.8 °F - closed cup
• Ponto de fulgor (°C): 66 °C - closed cup
• Equipamento de proteção individual: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter