Sodium benzo[D]oxazole-2-carboxylate - ≥97% , CAS No.1019770-99-0

CAS: 1019770-99-0 Cat. No.: S1017575 Peso molecular: 185.110

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N=C(O2)C(=O)[O-].[Na+]
• IUPAC Name: sodium;1,3-benzoxazole-2-carboxylate
• InChIKey: LWJDCIURIBAZJN-UHFFFAOYSA-M
• INCHI: 1S/C8H5NO3.Na/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H,(H,10,11);/q;+1/p-1
• Peso molecular: 185.110

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Carboxylic acid salts Oxacyclic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic sodium salt - Organic oxygen compound - Organopnictogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 185.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 185.009 Da
• Monoisotopic Mass: 185.009 Da
• Topological Polar Surface Area: 66.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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: 2

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