2-(3-Chlorophenoxy)nicotinamide - ≥97% , CAS No.214758-92-6

CAS: 214758-92-6 Cat. No.: C1351267 EG-Nummer: 110-513-2 PubChem CID: 1211466

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC(=C1)Cl)OC2=C(C=CC=N2)C(=O)N
• IUPAC Name: 2-(3-chlorophenoxy)pyridine-3-carboxamide
• InChIKey: CZSWNYIDVFMMTR-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClN2O2/c13-8-3-1-4-9(7-8)17-12-10(11(14)16)5-2-6-15-12/h1-7H,(H2,14,16)
• Isomere SMILES: C1=CC(=CC(=C1)Cl)OC2=C(C=CC=N2)C(=O)N
• PubChem CID: 1211466

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Nicotinamides Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Benzenoid - Pyridine - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Primary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 248.660 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 248.035 Da
• Monoisotopic Mass: 248.035 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 275.000
• 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