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

CAS: 3019-71-4 Cat. No.: T162646 Peso molecular: 188.39 Beilstein Registry Number: 971201 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504755056
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755056
• Sonrisas canónicas: 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
• Isómeros SMILES: C(=NC(=O)C(Cl)(Cl)Cl)=O
• WGK Alemania: 3
• PubChem CID: 76400
• Peso molecular: 188.39
• Beilstein: 971201
• Reaxy-Rn: 971201

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Miscible with dichloromethane, ether, terahydrofuran and protic solvents.
• Sensibilidad: Heat & Moisture Sensiti
• Índice de refracción: 1.48
• Punto de inflamación (°F): 150.8 °F
• Punto de inflamación (°C): 65°(149°F)
• Punto de ebullición (°C): 80-85 °C/20 mmHg
• Peso molecular: 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