3-Acetamidophthalic Anhydride - ≥98% , CAS No.6296-53-3

CAS: 6296-53-3 Cat. No.: A151652 Molecular Weight: 205.17 EC Number: 808-040-8

GRADE & PURITY ≥98%

Synonyms

BCP09393 | FT-0767491 | N-(1,3-Dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide | N-(1,3-dioxo-1,3-dihydroisobenzo[b]furan-4-yl)acetamide | NSC16261 | NSC-16261 | 3-Acetylaminophthalic Anhydride | 4-Acetamido-1,3-isobenzofurandione | AKOS002687661 | DS-7780

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

BCP09393 | FT-0767491 | N-(1, 3-Dioxo-1, 3-dihydroisobenzofuran-4-yl)acetamide | N-(1, 3-dioxo-1, 3-dihydroisobenzo[b]furan-4-yl)acetamide | NSC16261 | NSC-16261 | 3-Acetylaminophthalic Anhydride | 4-Acetamido-1, 3-isobenzofurandione | AKOS002687661 | DS-7780

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188765
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188765
• Canonical Smiles: CC(=O)NC1=CC=CC2=C1C(=O)OC2=O
• IUPAC Name: N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
• InChIKey: PAUAJOABXCGLCN-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO4/c1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: CC(=O)NC1=CC=CC2=C1C(=O)OC2=O
• Alternate CAS: 6296-53-3
• NSC Number: 16261
• Molecular Weight: 205.17
• Reaxy-Rn: 14564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14564&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 N-acetylarylamines Dicarboxylic acids and derivatives Benzenoids Vinylogous amides Carboxylic acid anhydrides Acetamides Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - N-acetylarylamine - Isocoumaran - N-arylamide - Benzenoid - Dicarboxylic acid or derivatives - Acetamide - Vinylogous amide - Carboxylic acid anhydride - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 184.0 to 188.0 °C
• Molecular Weight: 205.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 205.038 Da
• Monoisotopic Mass: 205.038 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 325.000
• 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