Trichloroacetyl isocyanate

SIAL/91095 - purum, ≥97.0% (GC)

Synonym: 2,2,2-Trichloroacetyl isocyanate; alpha,alpha,alpha-Trichloroacetyl isocyanate

CAS Number: 3019-71-4
Empirical Formula (Hill Notation): C₃Cl₃NO₂
Molecular Weight: 188.40
EC Number: 221-165-7
MDL Number: MFCD00002033
Linear Formula: Cl₃CCONCO
Product Type: Chemical

Catalog Number	PKG Qty.	Price


45-91095-5ML	5 mL	$106.00 1/EA	Add To Favorites
45-91095-25ML	25 mL	$354.00 1/EA	Add To Favorites

Properties
Descriptions
Safety Info.
Basic Data

assay	≥97.0% (GC)
bp	80-85 °C/20 mmHg (lit.)
density	1.581 g/mL at 25 °C (lit.)
form	liquid
functional group	amine
	chloro
	isocyanate
grade	purum
InChI	1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
InChI key	GRNOZCCBOFGDCL-UHFFFAOYSA-N
Quality Level	100
refractive index	n20/D 1.480
	n20/D 1.480 (lit.)
SMILES string	ClC(Cl)(Cl)C(=O)N=C=O
storage temp.	2-8°C

Application:	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 ).
General description:	Trichloroacetyl isocyanate (TAI) is a versatile building block in organic synthesis. It is also used as an in situ derivatizing reagent for the characterization of phenols, alcohols, and amines.
Other Notes:	Derivatizing reagent for the structural assignment to hydroxy compounds by NMR; Used in negative ion chemical ionization mass spectrometry

Symbol	GHS05,GHS06,GHS08
Signal word	Danger
Hazard statements	H311 + H331 - H314 - H317 - H334
Precautionary statements	P261 - P271 - P280 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338
Hazard Codes	T
Risk Statements	14-23/24-34-42
Safety Statements	23-26-36/37/39-45
RIDADR	UN 2206PSN1B 6.1 / PGIII
WGK Germany	WGK 3
Flash Point(F)	150.8 °F - closed cup
Flash Point(C)	66 °C - closed cup
Supplemental Hazard Statements	EUH014

Purity	≥97.0% (GC)
bp	80-85 °C/20 mmHg (lit.)
Density	1.581 g/mL at 25 °C (lit.)
Refractive Index	n20/D 1.480 (lit.); n20/D 1.480
Storage Temp.	2-8°C
UNSPSC	12352100

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