N-Methyl chlorofluoroacetamide - ≥98% , CAS No.53441-15-9

CAS: 53441-15-9 Cat. No.: N1060732 Molecular Weight: 125.53 PubChem CID: 2782386

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC(=O)C(F)Cl
• IUPAC Name: 2-chloro-2-fluoro-N-methylacetamide
• InChIKey: MGPTVVOTWUGZJQ-UHFFFAOYSA-N
• INCHI: 1S/C3H5ClFNO/c1-6-3(7)2(4)5/h2H,1H3,(H,6,7)
• Isomeric SMILES: CNC(=O)C(F)Cl
• PubChem CID: 2782386
• Molecular Weight: 125.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Secondary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Secondary carboxylic acid amides
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary carboxylic acid amide - Alkyl chloride - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).
• 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

• Molecular Weight: 125.530 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.004 Da
• Monoisotopic Mass: 125.004 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 77.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1