(6-Chlorobenzo[d]isoxazol-3-yl)methanamine , CAS No.1314932-51-8

CAS: 1314932-51-8 Cat. No.: C972277 Molecular Weight: 182.610

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)ON=C2CN
• IUPAC Name: (6-chloro-1,2-benzoxazol-3-yl)methanamine
• InChIKey: BEDGWKZXKUPOPE-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2O/c9-5-1-2-6-7(4-10)11-12-8(6)3-5/h1-3H,4,10H2
• Molecular Weight: 182.610

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: Aralkylamines Benzenoids Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Primary amine - 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: 182.610 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 182.025 Da
• Monoisotopic Mass: 182.025 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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