Dibenzyl oxalate - ≥98% , CAS No.7579-36-4

CAS: 7579-36-4 Cat. No.: D473613 Molecular Weight: 270.28

GRADE & PURITY ≥98%

Synonyms

Dibenzyl-oxalate | MFCD00426620 | Ethanedioic acid, 1,2-bis(phenylmethyl) ester | SY110592 | NCGC00255610-01 | Oxalic acid, dibenzyl ester | SCHEMBL27144 | dibenzyl ethanedioate | dibenzyloxalat | DTXSID4038926 | A838509 | AKOS015890675 | Dibenzyl Oxylate

Storage

Room temperature

Specifications

Synonyms

Dibenzyl-oxalate | MFCD00426620 | Ethanedioic acid, 1, 2-bis(phenylmethyl) ester | SY110592 | NCGC00255610-01 | Oxalic acid, dibenzyl ester | SCHEMBL27144 | dibenzyl ethanedioate | dibenzyloxalat | DTXSID4038926 | A838509 | AKOS015890675 | Dibenzyl Oxylate

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=CC=C2
• IUPAC Name: dibenzyl oxalate
• InChIKey: ZYZXGWGQYNTGAU-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 270.28
• Reaxy-Rn: 1886516
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1886516&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

• Boil Point(°C): 235 °C/14 mmHg
• Melt Point(°C): 80-82 °C
• Molecular Weight: 270.280 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 282.000
• 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