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Trichloroacetyl Isocyanate - >97.0%, high purity , CAS No.3019-71-4

COA

Grade & Purity:

≥97%

Cas Number: 3019-71-4
Molecular Weight: 188.39
Beilstein Registry Number: 971201
MDL number: MFCD00002033
PubChem CID: 76400
PubChem SID: 504755056

In stock

Item Number

T162646

Grouped product items
SKU	Size	Availability	Price
T162646-1g	1g	3	$16.90
T162646-2g	2g	3	$26.90
T162646-5g	5g	3	$53.90
T162646-10g	10g	2	$84.90
T162646-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$169.90
T162646-50g	50g	2	$279.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	AKOS000160595 \| EN300-50197 \| ISOCYANIC ACID, ANHYDRIDE WITH TRICHLOROACETIC ACID \| .ALPHA.,.ALPHA.,.ALPHA.-TRICHLOROACETYL ISOCYANATE \| 2,2,2-Trichloroacetyl isocyanate \| BCP21254 \| trichloroethanecarbonyl isocyanate \| (S)-2-Amino-4-methyl-pentanoic acid
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	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. Derivatizing reagent for the structural assignment to hydroxy compounds by NMR.Used in negative ion chemical ionization mass spectrometry.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic nitrogen compounds
  - Class Organonitrogen compounds
    - Subclass Isocyanates

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Isocyanates
Intermediate Tree Nodes	Not available
Direct Parent	Isocyanates
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	504755056
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504755056
IUPAC Name	2,2,2-trichloroacetyl isocyanate
INCHI	InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
InChIKey	GRNOZCCBOFGDCL-UHFFFAOYSA-N
Smiles	C(=NC(=O)C(Cl)(Cl)Cl)=O
Isomeric SMILES	C(=NC(=O)C(Cl)(Cl)Cl)=O
WGK Germany	3
PubChem CID	76400
Molecular Weight	188.39
Beilstein	971201
Reaxy-Rn	971201

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

17 results found

Lot Number	Certificate Type	Date	Item
I2116326	Certificate of Analysis	Jun 09, 2025	T162646
F2504036	Certificate of Analysis	Apr 23, 2025	T162646
E2519449	Certificate of Analysis	Apr 23, 2025	T162646
E2519471	Certificate of Analysis	Apr 23, 2025	T162646
E2519473	Certificate of Analysis	Apr 23, 2025	T162646
E2519474	Certificate of Analysis	Apr 23, 2025	T162646
E2519483	Certificate of Analysis	Apr 23, 2025	T162646
D2117400	Certificate of Analysis	Jan 22, 2025	T162646
D2117401	Certificate of Analysis	Jan 22, 2025	T162646
D2117402	Certificate of Analysis	Jan 22, 2025	T162646
L2410066	Certificate of Analysis	Jun 29, 2022	T162646
C2427084	Certificate of Analysis	Jun 29, 2022	T162646
I2203439	Certificate of Analysis	Jun 29, 2022	T162646
I2203438	Certificate of Analysis	Jun 29, 2022	T162646
I2203437	Certificate of Analysis	Jun 29, 2022	T162646
I2203440	Certificate of Analysis	Jun 29, 2022	T162646
J2417332	Certificate of Analysis	Mar 30, 2021	T162646

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Chemical and Physical Properties

Solubility	Miscible with dichloromethane, ether, terahydrofuran and protic solvents.
Sensitivity	Heat & Moisture Sensiti
Refractive Index	1.48
Flash Point(°F)	150.8 °F
Flash Point(°C)	65°(149°F)
Boil Point(°C)	80-85 °C/20 mmHg
Molecular Weight	188.390 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	186.899 Da
Monoisotopic Mass	186.899 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	166.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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