4-(1-Propynyl)phthalic Anhydride - ≥98% , CAS No.1240685-26-0

CAS: 1240685-26-0 Cat. No.: P160201 Molecular Weight: 186.17 EC Number: 695-094-9 PubChem CID: 21339433

GRADE & PURITY ≥98%

Synonyms

4-(Methylethynyl)phthalic Anhydride | A907029 | DTXSID301338043 | E78971 | SCHEMBL2126775 | 4-(1-Propynyl)phthalicAnhydride | LBTIDDCTPLEEAG-UHFFFAOYSA-N | 1240685-26-0 | 4-(1-Propynyl)phthalic Anhydride | 5-(prop-1-yn-1-yl)isobenzofuran-1,3-dione | MFCD2

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(Methylethynyl)phthalic Anhydride | A907029 | DTXSID301338043 | E78971 | SCHEMBL2126775 | 4-(1-Propynyl)phthalicAnhydride | LBTIDDCTPLEEAG-UHFFFAOYSA-N | 1240685-26-0 | 4-(1-Propynyl)phthalic Anhydride | 5-(prop-1-yn-1-yl)isobenzofuran-1, 3-dione | MFCD2

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768988
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768988
• Canonical Smiles: CC#CC1=CC2=C(C=C1)C(=O)OC2=O
• IUPAC Name: 5-prop-1-ynyl-2-benzofuran-1,3-dione
• InChIKey: LBTIDDCTPLEEAG-UHFFFAOYSA-N
• INCHI: 1S/C11H6O3/c1-2-3-7-4-5-8-9(6-7)11(13)14-10(8)12/h4-6H,1H3
• Isomeric SMILES: CC#CC1=CC2=C(C=C1)C(=O)OC2=O
• PubChem CID: 21339433
• Molecular Weight: 186.17
• Reaxy-Rn: 22416789

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

Chemical and Physical Properties

• Solubility: Soluble in Tetrahydrofuran
• Sensitivity: Moisture Sensitive
• Melt Point(°C): 115 °C
• Molecular Weight: 186.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 186.032 Da
• Monoisotopic Mass: 186.032 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 344.000
• 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