Phenylsuccinic anhydride - ≥99% , CAS No.1131-15-3

CAS: 1131-15-3 Cat. No.: P102634 Molecular Weight: 176.17 EC Number: 808-202-8

GRADE & PURITY ≥99%

Synonyms

Phenylsuccinic anhydride | 3-phenyl-dihydro-furan-2,5-dione | 3-phenyldihydrofuran-2,5-dione | AKOS001111775 | AKOS016055519 | DTXSID40920990 | FT-0633384 | 2,5-furandione, dihydro-3-phenyl- | phenyl succinic anhydride | J-002896 | SCHEMBL576832 | A802727

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Phenylsuccinic anhydride | 3-phenyl-dihydro-furan-2, 5-dione | 3-phenyldihydrofuran-2, 5-dione | AKOS001111775 | AKOS016055519 | DTXSID40920990 | FT-0633384 | 2, 5-furandione, dihydro-3-phenyl- | phenyl succinic anhydride | J-002896 | SCHEMBL576832 | A802727

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488187913
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187913
• Canonical Smiles: C1C(C(=O)OC1=O)C2=CC=CC=C2
• IUPAC Name: 3-phenyloxolane-2,5-dione
• InChIKey: HDFKMLFDDYWABF-UHFFFAOYSA-N
• INCHI: 1S/C10H8O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-5,8H,6H2
• Isomeric SMILES: C1C(C(=O)OC1=O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 176.17
• Reaxy-Rn: 83102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=83102&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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 Methanol
• Sensitivity: Moisture Sensitive
• Boil Point(°C): 191-192°C
• Melt Point(°C): 53-55°C
• Molecular Weight: 176.170 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 176.047 Da
• Monoisotopic Mass: 176.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1