5,6-dimethoxy-7-nitro-2-benzofuran-1(3H)-one - ≥97% , CAS No.90945-80-5

CAS: 90945-80-5 Cat. No.: D1310573 Peso molecular: 239.183 PubChem CID: 5305709

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C2C(=C1)COC2=O)[N+](=O)[O-])OC
• IUPAC Name: 5,6-dimethoxy-7-nitro-3H-2-benzofuran-1-one
• InChIKey: BLMDOSYVVCGMCC-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO6/c1-15-6-3-5-4-17-10(12)7(5)8(11(13)14)9(6)16-2/h3H,4H2,1-2H3
• Isómeros SMILES: COC1=C(C(=C2C(=C1)COC2=O)[N+](=O)[O-])OC
• PubChem CID: 5305709
• Peso molecular: 239.183

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Methoxyanilines Anisoles Nitroaromatic compounds Alkyl aryl ethers Carboxylic acid esters Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Organic salts Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Methoxyaniline - Nitroaromatic compound - Anisole - Alkyl aryl ether - Benzenoid - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic zwitterion - Organic salt - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
• 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: 239.180 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 239.043 Da
• Monoisotopic Mass: 239.043 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 327.000
• 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