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

CAS: 14963-96-3 Cat. No.: M587338 Molecular Weight: 178.14 EC Number: 869-290-1

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758337
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758337
• Canonical Smiles: 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
• Isomeric SMILES: COC1=CC=CC2=C1C(=O)OC2=O
• Molecular Weight: 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
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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