Skip to Content
Merck
CN

91095

Trichloroacetyl isocyanate

purum, ≥97.0% (GC)

Synonym(s):

2,2,2-Trichloroacetyl isocyanate, alpha,alpha,alpha-Trichloroacetyl isocyanate

Sign In to View Organizational & Contract Pricing.

Select a Size

About This Item

Linear Formula:
Cl3CCONCO
CAS Number:
3019-71-4
Molecular Weight:
188.40
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
329769998
EC Number:
221-165-7
Beilstein/REAXYS Number:
971201
MDL number:
MFCD00002033
Assay:
≥97.0% (GC)
Form:
liquid

Key Documents

View All Documentation
Technical Service
Need help? Our team of experienced scientists is here for you.
Let Us Assist
Technical Service
Need help? Our team of experienced scientists is here for you.
Let Us Assist

InChI key

GRNOZCCBOFGDCL-UHFFFAOYSA-N

InChI

1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8

SMILES string

ClC(Cl)(Cl)C(=O)N=C=O

grade

purum

assay

≥97.0% (GC)

form

liquid

Quality Level

100

bp

80-85 °C/20 mmHg (lit.)

density

1.581 g/mL at 25 °C (lit.)

functional group

amine, chloro, isocyanate

storage temp.

2-8°C

Looking for similar products? Visit Product Comparison Guide

Related Categories

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.

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).

Other Notes

Derivatizing reagent for the structural assignment to hydroxy compounds by NMR; Used in negative ion chemical ionization mass spectrometry

signalword

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Eye Dam. 1 - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 3

flash_point_f

150.8 °F - closed cup

flash_point_c

66 °C - closed cup

ppe

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

Choose from one of the most recent versions:

Certificates of Analysis (COA)

Lot/Batch Number
0001059110
0001048847
1059110V

Don't see the Right Version?

If you require a particular version, you can look up a specific certificate by the Lot or Batch number.

Search for a COA

Already Own This Product?

Find documentation for the products that you have recently purchased in the Document Library.

Visit the Document Library

H. Fujiwara et al.
Pract. Spectrosc., 3, 329-329 (1980)
Determination of chain branching in epoxy resins by nuclear magnetic resonance spectrometry.
H D Mak et al.
Analytical chemistry, 44(4), 837-839 (1972-04-01)
NMR spectral studies?XII: Trichloroacetyl isocyanate as an in situ derivatizing reagent for 13C NMR spectroscopy of alcohols, phenols and amines
Bose et al.
Tetrahedron, 31, 3025-3029 (1975)
In situ reactions with trichloroacetyl isocyanate and their application to structural assignment of hydroxy compounds by 1 H NMR spectroscopy. A general comment
Samek et al.
Collection of Czechoslovak Chemical Communications, 44, 558-588 (1979)
D.R. Taylor
Canadian Journal of Chemistry, 54, 189-189 (1976)
View All Related Papers

Our team of scientists has experience in all areas of research including Life Science, Material Science, Chemical Synthesis, Chromatography, Analytical and many others.

Contact Technical Service