2-chloro-N-(3,4-dichlorobenzyl)acetamide , CAS No.56978-46-2

CAS: 56978-46-2 Cat. No.: C1351420 PubChem CID: 3460813

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CNC(=O)CCl)Cl)Cl
• IUPAC Name: 2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
• InChIKey: PJMJMKONEFOACK-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl3NO/c10-4-9(14)13-5-6-1-2-7(11)8(12)3-6/h1-3H,4-5H2,(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1CNC(=O)CCl)Cl)Cl
• Alternate CAS: 56978-46-2
• PubChem CID: 3460813

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Chloroacetamides Secondary carboxylic acid amides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl chloride - Aryl halide - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Alkyl chloride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 252.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 250.967 Da
• Monoisotopic Mass: 250.967 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 200.000
• 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