5-Carboxyphthalide - ≥98% , CAS No.4792-29-4

CAS: 4792-29-4 Cat. No.: C184704 Summenformel: C₉H₆O₄ Molekulargewicht: 178.1 EG-Nummer: 225-343-5

GRADE & PURITY ≥98%

Synonyms

F12521 | 5H-Dibenz[b,f]azepine, 10-methoxy- | 1-Oxo-1,3-dihydroisobenzofuran-5-carboxylicacid | SCHEMBL1407977 | Phthalide-5-carboxylic acid | DTXSID00197348 | 6-nitrobenzoxazolinone | 5-Phthalancarboxylic acid, 1-oxo- | 5-Carboxyphthalide | A827391 | NSC

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

F12521 | 5H-Dibenz[b,f]azepine, 10-methoxy- | 1-Oxo-1,3-dihydroisobenzofuran-5-carboxylicacid | SCHEMBL1407977 | Phthalide-5-carboxylic acid | DTXSID00197348 | 6-nitrobenzoxazolinone | 5-Phthalancarboxylic acid, 1-oxo- | 5-Carboxyphthalide | A827391 | NSC

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488185588
• Kanonisches Lächeln: C1C2=C(C=CC(=C2)C(=O)O)C(=O)O1
• IUPAC Name: 1-oxo-3H-2-benzofuran-5-carboxylic acid
• InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N
• INCHI: 1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
• Isomere SMILES: C1C2=C(C=CC(=C2)C(=O)O)C(=O)O1
• Molekulargewicht: 178.1
• Reaxy-Rn: 139812
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=139812&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Phthalic acid and derivatives
          • Ebene6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: Phthalides Dicarboxylic acids and derivatives Lactones Carboxylic acid esters Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Para_phthalic_acid - Phthalide - Isobenzofuranone - Isocoumaran - Dicarboxylic acid or derivatives - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 178.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.027 Da
• Monoisotopic Mass: 178.027 Da
• Topological Polar Surface Area: 63.600 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4792-29-4, the molecular formula is C9H6O4, and the molecular weight is 178.1 g/mol. InChIKey QTWUWCFGWYYRRL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.