3-hydroxy-phthalicanhydrid - ≥97% , CAS No.37418-88-5

CAS: 37418-88-5 Cat. No.: H176307 Molecular Weight: 164.12 EC Number: 626-257-4

GRADE & PURITY ≥97%

Synonyms

3-Hydroxyphthalic anhydride, 98% | AMY19150 | 5-18-03-00184 (Beilstein Handbook Reference) | STK930474 | hydroxyphthalic anhydride | MFCD00011557 | BBL036792 | 4-HYDROXY-1,3-ISOBENZOFURANDIONE | BCP15658 | 2-(2-METHOXYPHENYL)4,4,5,5-TETRAMETHYL-1,3,2-DIOX

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3-Hydroxyphthalic anhydride, 98% | AMY19150 | 5-18-03-00184 (Beilstein Handbook Reference) | STK930474 | hydroxyphthalic anhydride | MFCD00011557 | BBL036792 | 4-HYDROXY-1, 3-ISOBENZOFURANDIONE | BCP15658 | 2-(2-METHOXYPHENYL)4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOX

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187007
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187007
• Canonical Smiles: C1=CC2=C(C(=C1)O)C(=O)OC2=O
• IUPAC Name: 4-hydroxy-2-benzofuran-1,3-dione
• InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N
• INCHI: 1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
• Isomeric SMILES: C1=CC2=C(C(=C1)O)C(=O)OC2=O
• Molecular Weight: 164.12
• Reaxy-Rn: 135783
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135783&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 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic_anhydride - Phthalic anhydride - Isobenzofuranone - Isocoumaran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - Vinylogous acid - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 199-202 °C
• Molecular Weight: 164.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 164.011 Da
• Monoisotopic Mass: 164.011 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 235.000
• 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