5-(3,4-Dichlorophenyl)isoxazole - ≥97% , CAS No.138716-63-9

CAS: 138716-63-9 Cat. No.: D1334474 Fórmula: C₉H₅Cl₂NO Peso molecular: 214.05 PubChem CID: 2736053

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

C1=CC(=C(C=C1C2=CC=NO2)Cl)Cl

IUPAC Name

5-(3,4-dichlorophenyl)-1,2-oxazole

InChIKey

IKNOHHYCVNOHER-UHFFFAOYSA-N

INCHI

1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9-3-4-12-13-9/h1-5H

SMILES isoméricas

C1=CC(=C(C=C1C2=CC=NO2)Cl)Cl

PubChem CID

2736053

Peso molecular

214.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl chloride - Aryl halide - Azole - Isoxazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Propriedades químicas e físicas

• Peso molecular: 214.040 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.975 Da
• Monoisotopic Mass: 212.975 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• 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