3-Methyl-5-nitrobenzo[d]isoxazole - ≥97% , CAS No.63770-48-9

CAS: 63770-48-9 Cat. No.: M726796 PubChem CID: 12411318

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=NOC2=C1C=C(C=C2)[N+](=O)[O-]
• IUPAC Name: 3-methyl-5-nitro-1,2-benzoxazole
• InChIKey: PQLIRZDJBWDLOU-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O3/c1-5-7-4-6(10(11)12)2-3-8(7)13-9-5/h2-4H,1H3
• Isomeric SMILES: CC1=NOC2=C1C=C(C=C2)[N+](=O)[O-]
• Alternate CAS: 63770-48-9
• PubChem CID: 12411318

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Isoxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Nitroaromatic compound - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
• 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: 178.140 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 178.038 Da
• Monoisotopic Mass: 178.038 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 216.000
• 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