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217328

Trichloroacetyl isocyanate

Name: Trichloroacetyl isocyanate
Brand: ALDRICH

96%

Synonym(s):

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

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About This Item

Linear Formula:

Cl₃CCONCO

CAS Number:

3019-71-4

Molecular Weight:

188.40

UNSPSC Code:

12352100

NACRES:

NA.22

PubChem Substance ID:

24853009

EC Number:

221-165-7

Beilstein/REAXYS Number:

971201

MDL number:

MFCD00002033

Assay:

96%

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Properties

Quality Level

200

assay

96%

refractive index

n20/D 1.480 (lit.)

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

SMILES string

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

InChI

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

InChI key

GRNOZCCBOFGDCL-UHFFFAOYSA-N

Description

General description

Conformational stability and vibrational IR and Raman spectra of trichloroacetyl isocyanate has been investigated. Trichloroacetyl isocyanate is commonly employed as in situ derivatizing reagent for the ¹³C NMR studies of alcohols, phenols and amines. It undergoes 1,5-cycloaddition reaction with anhydro-2-deoxy-D-erythro- and -L-threo-pent-1-enitols and 1,5-anhydro-2-deoxy-D- and -L-arabino-hex-1-enitols to yield [2+2] and [4+2] cycloadducts.

Application

Trichloroacetyl isocyanate was used in catalytic one-pot dehydrative glycosylation of 1-hydroxy carbohydrate. It was also used as a reagent for the conversion of alcohols to carbamates†.

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pictograms

GHS06,GHS08,GHS05

signalword

Danger

hcodes

H311 + H331,H314,H317,H334

pcodes

P261 - P271 - P280 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338

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

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Potential scans and potential energy distributions of normal vibrational modes of trichloroacetyl isocyanate.

Hassan M Badawi et al.

Journal of molecular modeling, 8(2), 44-49 (2002-05-29)

The conformational stability and vibrational infrared and Raman spectra of trichloroacetyl isocyanate (CCl3CONCO) were investigated by ab initio MP2 and density functional B3LYP calculations using the 6-311++G** basis set. From the potential energy scans of the internal rotations in both

NMR spectral studies-XII: Trichloroacetyl isocyanate as an in situ derivatizing reagent for 13C NMR spectroscopy of alcohols, phenols and amines.

Bose AK and Srinivasan PR.

Tetrahedron, 31(24), 3025-3029 (1975)

[2+ 2] Cycloaddition of trichloroacetyl isocyanate to glycals.

Chmielewski M and Kaluza Z.

Carbohydrate Research, 167, 143-152 (1987)

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Global Trade Item Number

SKU	GTIN
217328-1G	04061836817848
217328-10G	04061836817831