7-Hydroxyphthalide - ≥97% , CAS No.3956-91-0

CAS: 3956-91-0 Cat. No.: H1024115 Fórmula: C₈H₆O₃ Peso molecular: 150.130

CALIDAD & PUREZA ≥97%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

C1C2=C(C(=CC=C2)O)C(=O)O1

IUPAC Name

7-hydroxy-3H-2-benzofuran-1-one

InChIKey

PTWPWUVEQZXOFJ-UHFFFAOYSA-N

INCHI

1S/C8H6O3/c9-6-3-1-2-5-4-11-8(10)7(5)6/h1-3,9H,4H2

Peso molecular

150.130

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: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Lactones Carboxylic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Vinylogous acid - Lactone - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 150.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.032 Da
• Monoisotopic Mass: 150.032 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 178.000
• 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