3，3-diphenyl-2，3-epoxypropionic acid methyl ester - ≥98% , CAS No.76527-25-8

CAS: 76527-25-8 Cat. No.: D724870 EC Number: 616-346-6 PubChem CID: 10587027

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1C(O1)(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: methyl 3,3-diphenyloxirane-2-carboxylate
• InChIKey: ILXKNKDKHCSQTL-UHFFFAOYSA-N
• INCHI: 1S/C16H14O3/c1-18-15(17)14-16(19-14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14H,1H3
• Isomeric SMILES: COC(=O)C1C(O1)(C2=CC=CC=C2)C3=CC=CC=C3
• Alternate CAS: 76527-25-8
• PubChem CID: 10587027

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Oxirane carboxylic acids Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Oxirane carboxylic acid - Oxirane carboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

• Molecular Weight: 254.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 254.094 Da
• Monoisotopic Mass: 254.094 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 309.000
• 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