5,7-Dihydroxy-2,2-dimethyl-4H-1,3-benzodioxin-4-one - ≥95% , CAS No.137571-73-4

CAS: 137571-73-4 Cat. No.: D190750 Peso molecular: 210.18 Número EC: 621-085-6

GRADE & PURITY ≥95%

Synonyms

5,7-dihydroxy-2,2-dimethyl-4H benzo[d][1,3]dioxin-4-one | 5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxin-4-one | SCHEMBL9155082 | MFCD04039957 | FT-0658031 | AKOS015919663 | A807278 | DTXSID40394819 | SCUNOPZGRLWNEJ-UHFFFAOYSA-N | AMY748 | GS-3870 | 5,7-dihyd

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

5, 7-dihydroxy-2, 2-dimethyl-4H benzo[d][1, 3]dioxin-4-one | 5, 7-dihydroxy-2, 2-dimethyl-1, 3-benzodioxin-4-one | SCHEMBL9155082 | MFCD04039957 | FT-0658031 | AKOS015919663 | A807278 | DTXSID40394819 | SCUNOPZGRLWNEJ-UHFFFAOYSA-N | AMY748 | GS-3870 | 5, 7-dihyd

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1(OC2=CC(=CC(=C2C(=O)O1)O)O)C
• IUPAC Name: 5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
• InChIKey: SCUNOPZGRLWNEJ-UHFFFAOYSA-N
• INCHI: 1S/C10H10O5/c1-10(2)14-7-4-5(11)3-6(12)8(7)9(13)15-10/h3-4,11-12H,1-2H3
• Isómeros SMILES: CC1(OC2=CC(=CC(=C2C(=O)O1)O)O)C
• Peso molecular: 210.18
• Reaxy-Rn: 4864972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4864972&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Benzo-1,3-dioxanes Ketals 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroxybenzoic acid - Benzo-1,3-dioxane - Benzodioxane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Ketal - Vinylogous acid - Lactone - Carboxylic acid ester - Acetal - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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: 210.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 275.000
• 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