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217328

Sigma-Aldrich

Trichloroacetyl isocyanate

96%

Sinonimo/i:

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

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About This Item

Formula condensata:
Cl3CCONCO
Numero CAS:
3019-71-4
Peso molecolare:
188.40
Beilstein:
971201
Numero CE:
221-165-7
Numero MDL:
MFCD00002033
Codice UNSPSC:
12352100
ID PubChem:
24853009
NACRES:
NA.22

Saggio

96%

Indice di rifrazione

n20/D 1.480 (lit.)

P. ebollizione

80-85 °C/20 mmHg (lit.)

Densità

1.581 g/mL at 25 °C (lit.)

Gruppo funzionale

amine
chloro
isocyanate

Temperatura di conservazione

2-8°C

Stringa SMILE

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

InChI

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

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Descrizione generale

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.

Applicazioni

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†.

Avvertenze

Danger

Indicazioni di pericolo

H311 + H331,H314,H317,H334

Classi di pericolo

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

Codice della classe di stoccaggio

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

Classe di pericolosità dell'acqua (WGK)

WGK 3

Punto d’infiammabilità (°F)

150.8 °F - closed cup

Punto d’infiammabilità (°C)

66 °C - closed cup

Dispositivi di protezione individuale

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

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Certificati d'analisi (COA)

Lot/Batch Number
1048847V
1059110
1048847
07114HH
05215HH

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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)
Tatsuya Shirahata et al.
Carbohydrate research, 345(6), 740-749 (2010-03-09)
Efficient catalytic and stereoselective glycosylation was achieved by activating a glycosyl N-trichloroacetylcarbamate with a catalytic amount of Lewis acid in the presence of a glycosyl acceptor and 5A molecular sieves. Catalytic one-pot dehydrative glycosylation of a 1-hydroxy carbohydrate was achieved
Tetrahedron Letters, 48, 65-65 (2007)
[2+ 2] Cycloaddition of trichloroacetyl isocyanate to glycals.
Chmielewski M and Kaluza Z.
Carbohydrate Research, 167, 143-152 (1987)

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