217328
三氯乙酰异氰酸酯
96%
别名:
2,2,2-Trichloroacetyl isocyanate, alpha,alpha,alpha-Trichloroacetyl isocyanate
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关于此项目
线性分子式:
Cl3CCONCO
化学文摘社编号:
分子量:
188.40
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
221-165-7
Beilstein/REAXYS Number:
971201
MDL number:
Assay:
96%
产品名称
三氯乙酰异氰酸酯, 96%
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
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
Quality Level
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Application
三氯乙酰基异氰酸酯可用于1-羟基碳水化合物的催化一锅脱水糖基化。它也被用作将醇转化为氨基甲酸酯的试剂†。
General description
三氯乙酰基异氰酸酯的构象稳定性和振动IR和拉曼光谱已有研究。三氯乙酰基异氰酸酯通常被用作醇、酚和胺的13C NMR研究中的原位衍生化试剂。它可与脱水-2-脱氧-D-赤式- 和 -L-苏式-戊-1-烯醇，以及1,5-脱水-2-脱氧-D- 和 -L-阿拉伯-己-1-烯醇进行1,5-环加成反应，产生[2+2]和[4+2]环加成物。
signalword
Danger
Hazard Classifications
Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Eye Dam. 1 - Resp. Sens. 1 - Skin Corr. 1B - Skin Sens. 1
存储类别
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
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)
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
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)
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
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