Trichloroacetyl isocyanate - CAS 3019-71-4

Catalog:	BB020488
Product Name:	Trichloroacetyl isocyanate
CAS:	3019-71-4
Synonyms:	2,2,2-trichloroacetyl isocyanate

Technical Data

Safety and Hazards

Patents

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Computed Properties

IUPAC Name:	2,2,2-trichloroacetyl isocyanate
Description:	Trichloroacetyl isocyanate (CAS# 3019-71-4) is used as an in situ derivatizing reagent for characterization of alcohols, glycols, phenols, and amines by nuclear magnetic resonance (NMR).
Molecular Weight:	188.40
Molecular Formula:	C3Cl3NO2
Canonical SMILES:	C(=NC(=O)C(Cl)(Cl)Cl)=O
InChI:	InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
InChI Key:	GRNOZCCBOFGDCL-UHFFFAOYSA-N
Boiling Point:	80-85 °C (20 mmHg)
Purity:	98 %
Density:	1.581 g/cm³
Appearance:	Liquid
Storage:	2-8 °C
MDL:	MFCD00002033
LogP:	1.21900

Publication Number	Title	Priority Date
CN-113265062-A	Reinforcing agent of moss-preventing coating and preparation method and application thereof	20210526
CN-113292921-A	Composite insulator coating, preparation method and spraying process	20210526
CN-112778305-A	Pyridopyrimidone compounds and preparation method and application thereof	20210208
CN-112778657-A	Flame-retardant molybdenum disulfide modified polystyrene composite material and preparation method thereof	20201231
CN-213835118-U	Trichloroacetyl isocyanate production purification device	20201221

PMID	Publication Date	Title	Journal
20704410	20100820	Preparation of primary amides from functionalized organozinc halides	Organic letters
20207348	20100419	Improved catalytic and stereoselective glycosylation with glycosyl N-trichloroacetylcarbamate: application to various 1-hydroxy sugars	Carbohydrate research
19777570	20091201	1H-NMR spectroscopic study of the effect of aging vascular prostheses made of poly(ethylene terephthalate) on the macromolecular weight	Journal of biomedical materials research. Part A
19678983	20090801	Determination of the hydroxy and carboxylic acid groups in natural complex mixtures of hydroxy fatty acids by 1H nuclear magnetic resonance spectroscopy	Applied spectroscopy
17431861	20070601	Molecular mass estimation of derivatized compounds: a PFG NMR study	Magnetic resonance in chemistry : MRC

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[2006278-12-0]
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[916792-07-9]
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[1170836-29-9]
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GHS Hazard Statement:	H311 (86.96%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement:	P260, P261, P264, P271, P280, P285, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P311, P312, P321, P322, P342+P311, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.899461
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	186.899461
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8