N-(4-Chlorophenyl)acrylamide - ≥95%, stabilized with MEHQ , CAS No.5453-48-5

CAS: 5453-48-5 Cat. No.: N696500 Molecular Weight: 181.62 EC Number: 801-742-5 PubChem CID: 227241

GRADE & PURITY ≥95%, stabilized with MEHQ

Storage

Room temperature

Specifications

Specifications & Purity

≥95%, stabilized with MEHQ

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CC(=O)NC1=CC=C(C=C1)Cl
• IUPAC Name: N-(4-chlorophenyl)prop-2-enamide
• InChIKey: JEPAGMKWFWQECH-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h2-6H,1H2,(H,11,12)
• Isomeric SMILES: C=CC(=O)NC1=CC=C(C=C1)Cl
• Alternate CAS: 5453-48-5
• PubChem CID: 227241
• NSC Number: 18608
• Molecular Weight: 181.62

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 Chlorobenzenes Aryl chlorides Acrylic acids and derivatives Secondary carboxylic acid amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Acrylic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - 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: 181.620 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 181.029 Da
• Monoisotopic Mass: 181.029 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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