5-Chloro-6-nitro-2-propyl-1,3-benzoxazole , CAS No.861211-71-4

CAS: 861211-71-4 Cat. No.: C1300950 Molecular Weight: 240.65 PubChem CID: 5260633

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC1=NC2=CC(=C(C=C2O1)[N+](=O)[O-])Cl
• IUPAC Name: 5-chloro-6-nitro-2-propyl-1,3-benzoxazole
• InChIKey: DLWXAHKMEYVCBJ-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN2O3/c1-2-3-10-12-7-4-6(11)8(13(14)15)5-9(7)16-10/h4-5H,2-3H2,1H3
• Isomeric SMILES: CCCC1=NC2=CC(=C(C=C2O1)[N+](=O)[O-])Cl
• PubChem CID: 5260633
• Molecular Weight: 240.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Nitroaromatic compounds Aryl chlorides Benzenoids Oxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Organic salts Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Nitroaromatic compound - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Oxazole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 240.640 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 240.03 Da
• Monoisotopic Mass: 240.03 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 271.000
• 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