Trichloroacetyl Isocyanate - ≥97% , CAS No.3019-71-4

CAS: 3019-71-4 Cat. No.: T162646 Molecular Weight: 188.39 Beilstein Registry Number: 971201 EC Number: 221-165-7 PubChem CID: 76400

GRADE & PURITY ≥97%

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

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

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.

Specifications

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

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.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755056
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755056
• Canonical Smiles: C(=NC(=O)C(Cl)(Cl)Cl)=O
• IUPAC Name: 2,2,2-trichloroacetyl isocyanate
• InChIKey: GRNOZCCBOFGDCL-UHFFFAOYSA-N
• INCHI: 1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
• 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

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

Data sources

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

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 Ų
• 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