2-(2-chlorophenoxy)-N-(4-iodo-2-methylphenyl)acetamide - ≥95% , CAS No.431885-12-0

CAS: 431885-12-0 Cat. No.: C1045253 Molecular Weight: 401.620

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)I)NC(=O)COC2=CC=CC=C2Cl
• IUPAC Name: 2-(2-chlorophenoxy)-N-(4-iodo-2-methylphenyl)acetamide
• InChIKey: COHQNEUBKKNOGY-UHFFFAOYSA-N
• INCHI: 1S/C15H13ClINO2/c1-10-8-11(17)6-7-13(10)18-15(19)9-20-14-5-3-2-4-12(14)16/h2-8H,9H2,1H3,(H,18,19)
• Molecular Weight: 401.620

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 Phenol ethers Phenoxy compounds Alkyl aryl ethers Chlorobenzenes Iodobenzenes Toluenes Aryl iodides Aryl chlorides Secondary carboxylic acid amides Organic oxides Carbonyl compounds Hydrocarbon derivatives Organochlorides Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Phenoxy compound - N-arylamide - Phenol ether - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Iodobenzene - Aryl chloride - Aryl halide - Aryl iodide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organoiodide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - 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: 401.620 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 400.968 Da
• Monoisotopic Mass: 400.968 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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