Diphenyl isophthalate - ≥99% , CAS No.744-45-6

CAS: 744-45-6 Cat. No.: D122448 Molecular Weight: 318.33 EC Number: 212-014-6

GRADE & PURITY ≥99%

Synonyms

Diphenyl isophthalate | DIPHENYLISOPHTHALATE | Diphenyl-iso-phthalate | DTXCID6017752 | EINECS 212-014-6 | CAS-744-45-6 | diphenyl benzene-1,3-dicarboxylate | UNII-WH4W31QIJ8 | 1,3-Benzenedicarboxylic acid, diphenyl ester | NCGC00164168-02 | AS-48058 | DI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Diphenyl isophthalate | DIPHENYLISOPHTHALATE | Diphenyl-iso-phthalate | DTXCID6017752 | EINECS 212-014-6 | CAS-744-45-6 | diphenyl benzene-1, 3-dicarboxylate | UNII-WH4W31QIJ8 | 1, 3-Benzenedicarboxylic acid, diphenyl ester | NCGC00164168-02 | AS-48058 | DI

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488184402
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184402
• Canonical Smiles: C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3=CC=CC=C3
• IUPAC Name: diphenyl benzene-1,3-dicarboxylate
• InChIKey: FHESUNXRPBHDQM-UHFFFAOYSA-N
• INCHI: 1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H
• Isomeric SMILES: C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3=CC=CC=C3
• WGK Germany: 3
• Molecular Weight: 318.33
• Reaxy-Rn: 1889138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1889138&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: m-Phthalate esters M-phthalic acid and derivatives Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Meta-phthalic acid ester - Phthalate ester - Meta_phthalic_acid - Phenol ester - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 136-138°C
• Molecular Weight: 318.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 318.089 Da
• Monoisotopic Mass: 318.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 383.000
• 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

References

1. Zhixi Zhao, Xiang Wang, Jizhen Tian, Yunfei Gao, Fei Chen, Shuai Li, Huawei Zou, Pengbo Liu.  (2023)  A resveratrol based active ester cured epoxy film with low dielectric loss and high thermal performances.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2023.107811]