3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl chloride , CAS No.1119452-71-9

CAS: 1119452-71-9 Cat. No.: C1018727 Molecular Weight: 257.08 PubChem CID: 25219291

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(=O)Cl)C2=NOC(=N2)CCl
• IUPAC Name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl chloride
• InChIKey: HJRGPUANWLVKTD-UHFFFAOYSA-N
• INCHI: 1S/C10H6Cl2N2O2/c11-5-8-13-10(14-16-8)7-3-1-2-6(4-7)9(12)15/h1-4H,5H2
• Isomeric SMILES: C1=CC(=CC(=C1)C(=O)Cl)C2=NOC(=N2)CCl
• PubChem CID: 25219291
• Molecular Weight: 257.08

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acyl chlorides Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Acyl halide - Acyl chloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 257.070 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.981 Da
• Monoisotopic Mass: 255.981 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 265.000
• 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