5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbonitrile , CAS No.956369-26-9

CAS: 956369-26-9 Cat. No.: C1277511 Peso molecular: 247.68 PubChem CID: 3850056

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C(=C1C#N)OC2=CC(=CC=C2)Cl)C
• IUPAC Name: 5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
• InChIKey: XLPJUAWUNSADIM-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClN3O/c1-8-11(7-14)12(16(2)15-8)17-10-5-3-4-9(13)6-10/h3-6H,1-2H3
• Isómeros SMILES: CC1=NN(C(=C1C#N)OC2=CC(=CC=C2)Cl)C
• PubChem CID: 3850056
• Peso molecular: 247.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Aryl chlorides Pyrazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organonitrogen compound - Organic nitrogen compound - Organochloride - Cyanide - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 247.680 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.051 Da
• Monoisotopic Mass: 247.051 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 316.000
• 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