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217328

Trichloroacetyl isocyanate

96%

Synonym(s):

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

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1 g

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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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Quality Segment

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

General description

Conformational stability and vibrational IR and Raman spectra of trichloroacetyl isocyanate has been investigated[1]. 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[2]. It was also used as a reagent for the conversion of alcohols to carbamates†.

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This Item
91095189278220574
Trichloroacetyl isocyanate 96%

Sigma-Aldrich

217328

Trichloroacetyl isocyanate

Trichloroacetyl isocyanate purum, ≥97.0% (GC)

Sigma-Aldrich

91095

Trichloroacetyl isocyanate

p-Toluenesulfonyl isocyanate 96%

Sigma-Aldrich

189278

p-Toluenesulfonyl isocyanate

(R)-(+)-α-Methylbenzyl isocyanate 99%

Sigma-Aldrich

220574

(R)-(+)-α-Methylbenzyl isocyanate

assay

96%

assay

≥97.0% (GC)

assay

96%

assay

99%

storage temp.

2-8°C

storage temp.

2-8°C

storage temp.

-

storage temp.

2-8°C

refractive index

n20/D 1.480 (lit.)

refractive index

n20/D 1.480

refractive index

n20/D 1.534 (lit.)

refractive index

n20/D 1.513 (lit.)

bp

80-85 °C/20 mmHg (lit.)

bp

80-85 °C/20 mmHg (lit.)

bp

144 °C/10 mmHg (lit.), 275-278 °C (lit.)

bp

55-56 °C/2.5 mmHg (lit.)

density

1.581 g/mL at 25 °C (lit.)

density

1.581 g/mL at 25 °C (lit.)

density

1.291 g/mL at 25 °C (lit.)

density

1.045 g/mL at 20 °C (lit.)

functional group

amine, isocyanate, chloro

functional group

amine, chloro, isocyanate

functional group

-

functional group

amine, isocyanate, phenyl

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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

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