N-ethylcarbamoyl chloride - ≥95% , CAS No.41891-13-8

CAS: 41891-13-8 Cat. No.: N1041825 Peso molecular: 107.54 Número EC: 816-004-8 PubChem CID: 12321963

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCNC(=O)Cl
• IUPAC Name: N-ethylcarbamoyl chloride
• InChIKey: PJLHXSBKGRJXHA-UHFFFAOYSA-N
• INCHI: 1S/C3H6ClNO/c1-2-5-3(4)6/h2H2,1H3,(H,5,6)
• Isómeros SMILES: CCNC(=O)Cl
• PubChem CID: 12321963
• Peso molecular: 107.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Carbamic acids and derivatives
            • Level7 Carbamic acid halides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamic acid halides
• Alternative Parents: Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid halide - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbamic acid halides. These are compounds containing a carbamic acid derivative linked to a halogen atom.
• 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

• Peso molecular: 107.540 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 107.014 Da
• Monoisotopic Mass: 107.014 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 54.800
• 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