2-(1-Chloroethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole - ≥95% , CAS No.847837-42-7

CAS: 847837-42-7 Cat. No.: C959102 Molecular Weight: 253.640

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C1=NN=C(O1)C2=CC=C(C=C2)[N+](=O)[O-])Cl
• IUPAC Name: 2-(1-chloroethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
• InChIKey: RIVSJAATNOYXMI-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClN3O3/c1-6(11)9-12-13-10(17-9)7-2-4-8(5-3-7)14(15)16/h2-6H,1H3
• Molecular Weight: 253.640

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds 1,3,4-oxadiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic salts Organic oxides Organochlorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Alkyl chlorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic nitrogen compound - Organohalogen compound - Alkyl chloride - Alkyl halide - Organic salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 253.640 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 253.025 Da
• Monoisotopic Mass: 253.025 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1