Bisphenol A

Base Information

• Chemical Name: Bisphenol A
• CAS No.: 80-05-7
• Deprecated CAS: 137885-53-1,27360-89-0,28106-82-3,37808-08-5,146479-75-6,1429425-26-2,146479-75-6,27360-89-0,28106-82-3,37808-08-5
• Molecular Formula: C15H16O2
• Molecular Weight: 228.291
• Hs Code.: 29072300
• European Community (EC) Number: 201-245-8
• ICSC Number: 0634
• NSC Number: 17959,1767
• UN Number: 2924
• UNII: MLT3645I99
• DSSTox Substance ID: DTXSID7020182
• Nikkaji Number: J3.531I
• Wikipedia: Bisphenol_A
• Wikidata: Q271980
• NCI Thesaurus Code: C152071
• Pharos Ligand ID: YNFQWZSHU1AQ
• Metabolomics Workbench ID: 45282
• ChEMBL ID: CHEMBL418971
• Mol file: 80-05-7.mol

Synonyms:2,2-bis(4-hydroxyphenyl)propane;4,4'-dihydroxy-2,2-diphenylpropane;bisphenol A;bisphenol A, disodium salt;bisphenol A, sodium salt;diphenylolpropane

Chemical Property of Bisphenol A

Chemical Property:

• Appearance/Colour: White to light brown flakes or powder
• Vapor Pressure: <1 Pa (25 °C)
• Melting Point: 158 to 159 °C (430 K)
• Refractive Index: 1.5542 (estimate)
• Boiling Point: 220 °C (493 K) / 4 mmHg
• PKA: 10.29±0.10(Predicted)
• Flash Point: 227 °C
• PSA: 40.46000
• Density: 1.195 g/cm³
• LogP: 3.42370
• Storage Temp.: Refrigerator
• Solubility.: 0.12g/l insoluble
• Water Solubility.: <0.1 g/100 mL at 21.5 oC
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 228.115029749
• Heavy Atom Count: 17
• Complexity: 209
• Transport DOT Label: Flammable Liquid Corrosive

Purity/Quality:

99.5% ^*data from raw suppliers

Bisphenol A ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 37-41-43-62-52
• Safety Statements: 26-36/37/39-45-46-39-36/37-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Plastics & Rubber -> Epoxy Resins
• Canonical SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• Recent ClinicalTrials: Could Bisphenol-A Have a Role in the Etiology of Neural Tube Defects
• Inhalation Risk: Evaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly when dispersed, especially if powdered.
• Effects of Short Term Exposure: The substance is severely irritating to the eyes. The substance is mildly irritating to the respiratory tract.
• Effects of Long Term Exposure: Repeated or prolonged contact may cause skin sensitization and photosensitization. The substance may have effects on the upper respiratory tract. Ingestion may cause effects on the liver and kidneys. Animal tests show that this substance possibly causes toxic effects upon human reproduction.
• General Description: Bisphenol A (BPA) is a synthetic compound widely used in the production of epoxy resins and polycarbonate plastics, but it has raised health concerns due to its endocrine-disrupting properties, particularly its high binding affinity to the estrogen receptor α (ERα). Studies have shown that BPA exhibits significantly stronger estrogenic activity compared to bio-based epoxy alternatives, making it a target for replacement by safer, sustainable materials with lower endocrine-disruption potential.

Technology Process of Bisphenol A

There total 128 articles about Bisphenol A which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

methanol (67-56-1) → BPA (80-05-7) + carbonic acid dimethyl ester (616-38-6)

Guidance literature:

With cholinium imidazolate; In 2-methyltetrahydrofuran; at 30 ℃; for 1.75h; Reagent/catalyst; Solvent; Temperature; Time; Catalytic behavior; Sonication; Green chemistry;

DOI:10.1039/d1gc02239c

Reference yield: 74.0%

→ BPA (80-05-7) + carbonic acid dimethyl ester (616-38-6)

Guidance literature:

In [⁽²⁾H₆]acetone;

Reference yield: 68.0%

ammonia (7664-41-7) → BPA (80-05-7) + urea (57-13-6)

Guidance literature:

In ethanol; water; at 80 ℃; for 12h; Green chemistry;

DOI:10.1039/c4ra14319a

upstream raw materials:

Cumene hydroperoxide

acetone

phenol

prop-1-yne

Downstream raw materials:

dyanol 22

2,2-bis-[4-(2-fluoro-ethoxy)-phenyl]-propane

2,2'-bis-[(1,1,3,3-tetramethyl-butylamino)-methyl]-4,4'-isopropylidene-di-phenol

2,2-bis-(4-octanoyloxy-phenyl)-propane

Refernces

Synthesis of bio-based epoxy monomers from natural allyl- and vinyl phenols and the estimation of their affinity to the estrogen receptor α by molecular docking

10.1039/c6nj00782a

This study investigates the creation of sustainable epoxy monomers as alternatives to the diglycidyl ether of bisphenol A (DGEBA). The researchers synthesized diepoxydized diphenyls from eugenol, 4-vinyl guaiacol, and canolol through glycidylation with epichlorohydrin followed by cross metathesis (CM) dimerization using the Grubbs II catalyst. The synthesized products and their hydrolysed forms were then assessed for their potential endocrine-disrupting activity by estimating their binding affinity to the estrogen receptor a (ERa) using molecular docking. The study found that the epoxy forms had a moderate affinity to the antagonistic conformation of ERa, six to forty times lower than bisphenol A (BPA), while their hydrolysed forms exhibited relatively weak affinity in both agonistic and antagonistic conformations. This suggests that the synthesized bio-based epoxy monomers could serve as safer alternatives to DGEBA, with reduced potential for endocrine disruption.

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