Chloroacetyl isocyanate - ≥90% , CAS No.4461-30-7

CAS: 4461-30-7 Cat. No.: C170407 Fórmula: C₃H₂ClNO₂ Peso molecular: 119.51 Número EC: 224-715-4

GRADE & PURITY ≥90%

Synonyms

Chloroacetyl isocyante | alpha-chloroacetyl isocyanate | UNII-H5WF2AMH7J | Acetyl isocyanate, chloro- | Q27279679 | Chloroacetylisocyanate | Chloroacetyl isocyanate, >=95% | EINECS 224-715-4 | FT-0611900 | SCHEMBL482641 | CHLOROACETYL ISOCYANATE [MI] | GE

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Chloroacetyl isocyanate has been used in the synthesis of:
fumagillin analogs
2-chloro-N-(4-oxocyclopent-2-enyl)-acetamide

Specifications

Sinónimos

Chloroacetyl isocyante | alpha-chloroacetyl isocyanate | UNII-H5WF2AMH7J | Acetyl isocyanate, chloro- | Q27279679 | Chloroacetylisocyanate | Chloroacetyl isocyanate, >=95% | EINECS 224-715-4 | FT-0611900 | SCHEMBL482641 | CHLOROACETYL ISOCYANATE [MI] | GE

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥90%

Nombres e identificadores

Sonrisas canónicas

C(C(=O)N=C=O)Cl

IUPAC Name

2-chloroacetyl isocyanate

InChIKey

MOVMEFHWBOWMFU-UHFFFAOYSA-N

INCHI

1S/C3H2ClNO2/c4-1-3(7)5-2-6/h1H2

Isómeros SMILES

C(C(=O)N=C=O)Cl

WGK Alemania

3

Peso molecular

119.51

Reaxy-Rn

1904273

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904273&ln=

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

• Índice de refracción: n20/D 1.463 (lit.)
• Punto de inflamación (°F): 143.6 °F
• Punto de inflamación (°C): 62 °C
• Punto de ebullición (°C): 50-55 °C/20 mmHg (lit.)
• Peso molecular: 119.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 118.977 Da
• Monoisotopic Mass: 118.977 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 116.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥90% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4461-30-7, the molecular formula is C3H2ClNO2, and the molecular weight is 119.51 g/mol. InChIKey MOVMEFHWBOWMFU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.