7N-646S - ≥95% , CAS No.339019-69-1

CAS: 339019-69-1 Cat. No.: N1043708 Fórmula: C₁₀H₇Cl₂NO Peso molecular: 228.08 Número EC: 981-969-5 PubChem CID: 1484767

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C2=CC(=NO2)CCl)Cl
• IUPAC Name: 3-(chloromethyl)-5-(2-chlorophenyl)-1,2-oxazole
• InChIKey: UKBHBRICCXLWJZ-UHFFFAOYSA-N
• INCHI: 1S/C10H7Cl2NO/c11-6-7-5-10(14-13-7)8-3-1-2-4-9(8)12/h1-5H,6H2
• Isómeros SMILES: C1=CC=C(C(=C1)C2=CC(=NO2)CCl)Cl
• PubChem CID: 1484767
• Peso molecular: 228.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Azole - Isoxazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Organopnictogen compound - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 228.070 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.99 Da
• Monoisotopic Mass: 226.99 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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