4-methylphthalic anhydride - ≥97% , CAS No.19438-61-0

CAS: 19438-61-0 Cat. No.: M132537 Molecular Weight: 162.14 EC Number: 243-073-6

GRADE & PURITY ≥97%

Synonyms

?4-Methylphthalic anhydride | 5-methyl-1,3-dihydro-2-benzofuran-1,3-dione | F0001-0695 | 2P2740FPCK | MFCD00041856 | NCGC00164147-02 | Q27255318 | 4-methyl phthalic anhydride | NCGC00257380-01 | 4methylphthalic anhydride | 4-Methylphthalic anhydride | DTX

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

?4-Methylphthalic anhydride | 5-methyl-1, 3-dihydro-2-benzofuran-1, 3-dione | F0001-0695 | 2P2740FPCK | MFCD00041856 | NCGC00164147-02 | Q27255318 | 4-methyl phthalic anhydride | NCGC00257380-01 | 4methylphthalic anhydride | 4-Methylphthalic anhydride | DTX

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508809665
• Canonical Smiles: CC1=CC2=C(C=C1)C(=O)OC2=O
• IUPAC Name: 5-methyl-2-benzofuran-1,3-dione
• InChIKey: ZOXBWJMCXHTKNU-UHFFFAOYSA-N
• INCHI: 1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
• Isomeric SMILES: CC1=CC2=C(C=C1)C(=O)OC2=O
• Molecular Weight: 162.14
• Reaxy-Rn: 123737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=123737&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 Dicarboxylic acids and derivatives Benzenoids Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: insoluble Solubility in other solvents: soluble in chloroform
• Sensitivity: Moisture sensitive
• Boil Point(°C): 299°C
• Melt Point(°C): 89-94°C
• Molecular Weight: 162.140 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.032 Da
• Monoisotopic Mass: 162.032 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 234.000
• 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

References

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