2-chloro-N-(2-chloro-4-nitrophenyl)acetamide - ≥95% , CAS No.34004-41-6

CAS: 34004-41-6 Cat. No.: C1344065 Molecular Weight: 249.05

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)CCl
• IUPAC Name: 2-chloro-N-(2-chloro-4-nitrophenyl)acetamide
• InChIKey: LGKLKAQMOASLBD-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2N2O3/c9-4-8(13)11-7-2-1-5(12(14)15)3-6(7)10/h1-3H,4H2,(H,11,13)
• Molecular Weight: 249.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides N-arylamides Nitroaromatic compounds Chlorobenzenes Aryl chlorides Chloroacetamides Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic salts Hydrocarbon derivatives Organochlorides Alkyl chlorides Carbonyl compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Chloroacetamide - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organohalogen compound - Organic nitrogen compound - Organic salt - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 249.050 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.976 Da
• Monoisotopic Mass: 247.976 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 257.000
• 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