2-chloro-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide - ≥95% , CAS No.16231-89-3

CAS: 16231-89-3 Cat. No.: C991040 Molecular Weight: 252.690

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N(CCC#N)C(=O)CCl
• IUPAC Name: 2-chloro-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
• InChIKey: XFZKFQBEWUXIJM-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClN2O2/c1-17-11-6-3-2-5-10(11)15(8-4-7-14)12(16)9-13/h2-3,5-6H,4,8-9H2,1H3
• Molecular Weight: 252.690

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: Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Chloroacetamides Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl chloride - 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: 252.690 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 252.067 Da
• Monoisotopic Mass: 252.067 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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