Bis(4-methoxycarbonylphenyl) Terephthalate - ≥97%(HPLC) , CAS No.99328-23-1

CAS: 99328-23-1 Cat. No.: B153078 Molecular Weight: 434.4

GRADE & PURITY ≥97%(HPLC)

Synonyms

Terephthalic acid bis-(4-methoxycarbonyl-phenyl) ester | DTXSID80551747 | SCHEMBL7518320 | T1370 | Bis(4-methoxycarbonylphenyl)Terephthalate | Bis(4-(methoxycarbonyl)phenyl) terephthalate | Terephthalic Acid Bis[4-(methoxycarbonyl)phenyl] Ester | 1,4-Benz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Terephthalic acid bis-(4-methoxycarbonyl-phenyl) ester | DTXSID80551747 | SCHEMBL7518320 | T1370 | Bis(4-methoxycarbonylphenyl)Terephthalate | Bis(4-(methoxycarbonyl)phenyl) terephthalate | Terephthalic Acid Bis[4-(methoxycarbonyl)phenyl] Ester | 1, 4-Benz

Specifications & Purity

≥97%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767521
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767521
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C(=O)OC
• IUPAC Name: bis(4-methoxycarbonylphenyl) benzene-1,4-dicarboxylate
• InChIKey: XLVVPIVANBPSAY-UHFFFAOYSA-N
• INCHI: 1S/C24H18O8/c1-29-21(25)15-7-11-19(12-8-15)31-23(27)17-3-5-18(6-4-17)24(28)32-20-13-9-16(10-14-20)22(26)30-2/h3-14H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C(=O)OC
• Molecular Weight: 434.4
• Reaxy-Rn: 3574230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3574230&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: p-Phthalate esters P-phthalic acid and derivatives Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Para-phthalic acid ester - Phthalate ester - Para_phthalic_acid - Phenol ester - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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: 434.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 434.1 Da
• Monoisotopic Mass: 434.1 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 607.000
• 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