4-Methoxyisobenzofuran-1,3-dione - ≥97% , CAS No.14963-96-3

CAS: 14963-96-3 Cat. No.: M587338 Peso molecular: 178.14 Número EC: 869-290-1

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

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

≥97%

Nombres e identificadores

• Pubchem Sid: 504758337
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758337
• Sonrisas canónicas: COC1=CC=CC2=C1C(=O)OC2=O
• IUPAC Name: 4-methoxy-2-benzofuran-1,3-dione
• InChIKey: KRKJKLCCCGDNCY-UHFFFAOYSA-N
• INCHI: 1S/C9H6O4/c1-12-6-4-2-3-5-7(6)9(11)13-8(5)10/h2-4H,1H3
• Isómeros SMILES: COC1=CC=CC2=C1C(=O)OC2=O
• Peso molecular: 178.14
• Reaxy-Rn: 140076
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=140076&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Isobenzofuranones Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acid anhydrides Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Anisole - Alkyl aryl ether - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - Carboxylic acid derivative - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
• 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: 178.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.027 Da
• Monoisotopic Mass: 178.027 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 248.000
• 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