2-chloro-N-(2-hydroxyethyl)-N-phenylacetamide - ≥95% , CAS No.28025-61-8

CAS: 28025-61-8 Cat. No.: C949377 Molecular Weight: 213.66 PubChem CID: 44116857

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N(CCO)C(=O)CCl
• IUPAC Name: 2-chloro-N-(2-hydroxyethyl)-N-phenylacetamide
• InChIKey: URKKKJPZOQINOF-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO2/c11-8-10(14)12(6-7-13)9-4-2-1-3-5-9/h1-5,13H,6-8H2
• Isomeric SMILES: C1=CC=C(C=C1)N(CCO)C(=O)CCl
• PubChem CID: 44116857
• Molecular Weight: 213.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Tertiary carboxylic acid amides Chloroacetamides Tertiary amines Amino acids and derivatives Alkanolamines Primary alcohols Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Tertiary carboxylic acid amide - Chloroacetamide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Alkanolamine - Carboxylic acid derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Carbonyl group - Alcohol - Amine - Alkyl halide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 213.660 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 213.056 Da
• Monoisotopic Mass: 213.056 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• 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