[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)thio]acetic acid - ≥95% , CAS No.442531-32-0

CAS: 442531-32-0 Cat. No.: C1062526 Peso molecular: 289.66 PubChem CID: 1422863

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C2=NON=C2C(=C1SCC(=O)O)[N+](=O)[O-])Cl
• IUPAC Name: 2-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)sulfanyl]acetic acid
• InChIKey: LEIJUUNMDKBYLE-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClN3O5S/c9-3-1-4(18-2-5(13)14)8(12(15)16)7-6(3)10-17-11-7/h1H,2H2,(H,13,14)
• Isómeros SMILES: C1=C(C2=NON=C2C(=C1SCC(=O)O)[N+](=O)[O-])Cl
• PubChem CID: 1422863
• Peso molecular: 289.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Thiophenol ethers Nitroaromatic compounds Alkylarylthioethers Aryl chlorides Furazans Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organochlorides Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Alkylarylthioether - Aryl chloride - Aryl halide - Benzenoid - Azole - Furazan - Heteroaromatic compound - Oxadiazole - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Thioether - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Organohalogen compound - Organopnictogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen 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

Propiedades químicas y físicas

• Peso molecular: 289.650 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 288.956 Da
• Monoisotopic Mass: 288.956 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 354.000
• 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