2-Chloro-N-phenylacetamide - ≥97% , CAS No.587-65-5

CAS: 587-65-5 Cat. No.: C469406 Molecular Weight: 169.61 EC Number: 209-604-0

GRADE & PURITY ≥97%

Synonyms

2-Chloroacetanilide | 2-chloro-acetanilide | FT-0629712 | chloracetanilide | N-Phenyl-2-chloroethanamide | ACETANILIDE, .ALPHA.-CHLORO- | Chloroacetanilide | NCGC00248243-01 | AI3-01088 | N-Chloroacetylaniline | 2-CHLORO-N-PHENYLACETAMIDE [HSDB] | CAS-587

Storage

Room temperature

Overview

Product Describtion:
2-Chloro-N-phenylacetamide, also known as chloroacetanilide, can be prepared by reacting aniline with chloroacetylchloride in glacial acetic acid. The analysis of its crystal structure shows the presence of N-H...O hydrogen bonds between the molecules.

Product Application:

2-Chloro-N-phenylacetamide may be used in the preparation of N,N′-(ethane-1,2-diyl)bis(2-(2-oxo-2-(phenylamino)ethoxy)benzamide), an amide podand. It may also be used to prepare phenylacetamide-based Schiff base ligands by reacting with corresponding hydrazones.

Specifications

Synonyms

2-Chloroacetanilide | 2-chloro-acetanilide | FT-0629712 | chloracetanilide | N-Phenyl-2-chloroethanamide | ACETANILIDE, .ALPHA.-CHLORO- | Chloroacetanilide | NCGC00248243-01 | AI3-01088 | N-Chloroacetylaniline | 2-CHLORO-N-PHENYLACETAMIDE [HSDB] | CAS-587

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488181358
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181358
• Canonical Smiles: C1=CC=C(C=C1)NC(=O)CCl
• IUPAC Name: 2-chloro-N-phenylacetamide
• InChIKey: VONWPEXRCLHKRJ-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
• Isomeric SMILES: C1=CC=C(C=C1)NC(=O)CCl
• Molecular Weight: 169.61
• Reaxy-Rn: 509684
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509684&ln=

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: N-arylamides Chloroacetamides Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

METAP1 Tchem Methionine aminopeptidase 1 (614 Activities)

Discover Target: METAP1

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CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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HeLa (62764 Activities)

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Associated Targets(non-human)

Genome polyprotein (620 Activities)

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ethR HTH-type transcriptional regulator EthR (94 Activities)

Discover Target: ethR

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 136 - 139 °C
• Molecular Weight: 169.610 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 169.029 Da
• Monoisotopic Mass: 169.029 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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