N-(2-chloroacetyl)benzamide - ≥97% , CAS No.7218-27-1

CAS: 7218-27-1 Cat. No.: N1065519 EC Number: 867-019-1 PubChem CID: 2431959

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)NC(=O)CCl
• IUPAC Name: N-(2-chloroacetyl)benzamide
• InChIKey: ZDAYXLBYGPADRK-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClNO2/c10-6-8(12)11-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,13)
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)NC(=O)CCl
• Alternate CAS: 7218-27-1
• PubChem CID: 2431959

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives N-unsubstituted carboxylic acid imides Dicarboximides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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: 197.620 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 197.024 Da
• Monoisotopic Mass: 197.024 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 13
• 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