2-chloro-N-(2-cyanophenyl)propanamide - ≥95% , CAS No.731012-03-6

CAS: 731012-03-6 Cat. No.: C1321395 EC Number: 113-405-3 PubChem CID: 5152223

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: CC(C(=O)NC1=CC=CC=C1C#N)Cl
• IUPAC Name: 2-chloro-N-(2-cyanophenyl)propanamide
• InChIKey: MZYSTFJMQJLNJX-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN2O/c1-7(11)10(14)13-9-5-3-2-4-8(9)6-12/h2-5,7H,1H3,(H,13,14)
• Isomeric SMILES: CC(C(=O)NC1=CC=CC=C1C#N)Cl
• PubChem CID: 5152223

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 Benzonitriles Secondary carboxylic acid amides Nitriles Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Benzonitrile - N-arylamide - Carboxamide group - Secondary carboxylic acid amide - Nitrile - Carbonitrile - Carboxylic acid derivative - Cyanide - Organic oxygen compound - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 208.640 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 208.04 Da
• Monoisotopic Mass: 208.04 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1