4-Ethynylphthalic Anhydride - ≥98%(GC) , CAS No.73819-76-8

CAS: 73819-76-8 Cat. No.: E156291 Peso molecular: 172.14 Número EC: 680-029-9

GRADE & PURITY ≥98%(GC)

Synonyms

SCHEMBL278397 | DTXSID40462229 | YCA81976 | A925890 | FT-0692719 | MFCD06200801 | 4-Ethynylphthalic Anhydride | T72893 | C10H4O3 | E0579 | 5-ethynyl-1,3-dihydro-2-benzofuran-1,3-dione | 5-ETHYNYL-2-BENZOFURAN-1,3-DIONE | 5-ethynylisobenzofuran-1,3-dione |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

SCHEMBL278397 | DTXSID40462229 | YCA81976 | A925890 | FT-0692719 | MFCD06200801 | 4-Ethynylphthalic Anhydride | T72893 | C10H4O3 | E0579 | 5-ethynyl-1, 3-dihydro-2-benzofuran-1, 3-dione | 5-ETHYNYL-2-BENZOFURAN-1, 3-DIONE | 5-ethynylisobenzofuran-1, 3-dione |

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488197399
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197399
• Sonrisas canónicas: C#CC1=CC2=C(C=C1)C(=O)OC2=O
• IUPAC Name: 5-ethynyl-2-benzofuran-1,3-dione
• InChIKey: DXJLXGJIZZNCBO-UHFFFAOYSA-N
• INCHI: 1S/C10H4O3/c1-2-6-3-4-7-8(5-6)10(12)13-9(7)11/h1,3-5H
• Isómeros SMILES: C#CC1=CC2=C(C=C1)C(=O)OC2=O
• Peso molecular: 172.14
• Reaxy-Rn: 4394265
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4394265&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Acetylides 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 - Acetylide - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Tetrahydrofuran
• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 125 °
• Peso molecular: 172.140 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 172.016 Da
• Monoisotopic Mass: 172.016 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 309.000
• 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

Referencias

1. Yin Lu, Xinye Yu, Corey J. Evans, Shengfu Yang, Kan Zhang.  (2021)  Elucidating the role of acetylene in ortho-phthalimide functional benzoxazines: design, synthesis, and structure–property investigations.  Polymer Chemistry,  12  (35): (5059-5068).  [PMID:] [10.1039/D1PY00850A]