Ethylene Glycol Diphenyl Ether - ≥99%(GC) , CAS No.104-66-5

CAS: 104-66-5 Cat. No.: E156091 Molecular Weight: 214.26 Beilstein Registry Number: 2052250 EC Number: 203-224-9

GRADE & PURITY ≥99%(GC)

Synonyms

Diphenyl Glycol | FT-0606430 | NSC 6794 | (2-Phenoxyethoxy)benzene # | DS-17906 | Ethane, 1,2-diphenoxy- | Q63395782 | Tox21_303309 | NSC-6794 | SCHEMBL27962 | 2-phenoxyethoxybenzene | (2-Phenoxyethoxy)benzene | Benzene, 1,1'-(1,2-ethanediylbis(oxy))bis-

Storage

Room temperature

Shipped In

Normal

Overview

Product Describtion:

1,2-Diphenoxyethane is the intermediate formed during sonochemical oxidation of phenoxyacetic acid and chloropheno

Specifications

Synonyms

Diphenyl Glycol | FT-0606430 | NSC 6794 | (2-Phenoxyethoxy)benzene # | DS-17906 | Ethane, 1, 2-diphenoxy- | Q63395782 | Tox21_303309 | NSC-6794 | SCHEMBL27962 | 2-phenoxyethoxybenzene | (2-Phenoxyethoxy)benzene | Benzene, 1, 1'-(1, 2-ethanediylbis(oxy))bis-

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 504751435
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751435
• Canonical Smiles: C1=CC=C(C=C1)OCCOC2=CC=CC=C2
• IUPAC Name: 2-phenoxyethoxybenzene
• InChIKey: XCSGHNKDXGYELG-UHFFFAOYSA-N
• INCHI: 1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2
• Isomeric SMILES: C1=CC=C(C=C1)OCCOC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 214.26
• Beilstein: 2052250
• Reaxy-Rn: 2052248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2052248&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Associated Targets(non-human)

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

• Boil Point(°C): 185 °C/12 mmHg
• Melt Point(°C): 97 °C
• Molecular Weight: 214.260 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 214.099 Da
• Monoisotopic Mass: 214.099 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 150.000
• 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. Di Feng, Xueyan Li, Xiaojie Fan, Yifan Guo, Jingwei Zhang, Hang Yuan, Wenjuan Wang, Tingting Zhao, Tian Han.  (2023)  Cytotoxicity, endocrine disrupting activity, and chemical analysis of 42 food contact silicone rubber products.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:36801328] [10.1016/j.scitotenv.2023.162298]