Bisphenol A-d16 - ≥98 atom% D,≥98% , CAS No.96210-87-6

CAS: 96210-87-6 Cat. No.: B332428 Molecular Weight: 244.38 Beilstein Registry Number: 1107700(unlabeled) EC Number: 685-069-0

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

CID 16212886 | AKOS015915887 | Bisphenol A-d16 | 2,2- BIS(4- HYDROXYPHENYL) PROPANE-D16 | D99694 | DTXSID40583721 | SCHEMBL1332531 | Bisphenol A D16 | Bisphenol A-d16, 98 atom % D | 1,2,4,5-tetradeuterio-3-deuteriooxy-6-[1,1,1,3,3,3-hexadeuterio-2-(2,3,5,

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

Bisphenol A-d16 is the deuterium labeled Bisphenol A[1]. Bisphenol A is a phenolic, organic synthetic compound widely used in the production of polycarbonate plastics and epoxy resins. Bisphenol A is a reproductive, developmental, and systemic toxicant, often classified as an endocrine-disrupting compound (EDC).

Specifications

Synonyms

CID 16212886 | AKOS015915887 | Bisphenol A-d16 | 2, 2- BIS(4- HYDROXYPHENYL) PROPANE-D16 | D99694 | DTXSID40583721 | SCHEMBL1332531 | Bisphenol A D16 | Bisphenol A-d16, 98 atom % D | 1, 2, 4, 5-tetradeuterio-3-deuteriooxy-6-[1, 1, 1, 3, 3, 3-hexadeuterio-2-(2, 3, 5,

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• IUPAC Name: 1,2,4,5-tetradeuterio-3-deuteriooxy-6-[1,1,1,3,3,3-hexadeuterio-2-(2,3,5,6-tetradeuterio-4-deuteriooxyphenyl)propan-2-yl]benzene
• InChIKey: IISBACLAFKSPIT-MAJJRYNQSA-N
• INCHI: 1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D/hD2
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1C(C2=C(C(=C(C(=C2[2H])[2H])O[2H])[2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H])[2H])O[2H])[2H]
• WGK Germany: 3
• RTECS: SL6300000 (unlabeled)
• Alternate CAS: 80-05-7（unlabelled）
• Molecular Weight: 244.38
• Beilstein: 1107700(unlabeled)
• Reaxy-Rn: 1107700
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1107700&ln=

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: Bisphenols
• Alternative Parents: Phenylpropanes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bisphenol - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
• 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

• Solubility: Soluble in methanol (50 mg/ml), water (0.12 mg/ml at 20° C), DMSO, acetone, and alcohol. (unlabeled)
• Sensitivity: Moisture sensitive，Light sensitive
• Refractive Index: n20D1.60 (Predicted)
• Boil Point(°C): 220° C (lit.) at 4 mmHg
• Melt Point(°C): 157-159° C (lit.)
• Molecular Weight: 244.380 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 244.215 Da
• Monoisotopic Mass: 244.215 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 16
• 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. Chuchu Sun, Limin Wang, Yifeng Lu, Huajun Zhen, Guangli Xiu.  (2025)  The profiles and potential risk of Bisphenol A and its Analogues of Ambient Airborne Fine Particulate Matter in a Chemical Industrial Park in Shanghai.  ATMOSPHERIC ENVIRONMENT,      [PMID:] [10.1016/j.atmosenv.2025.121349]

2. Nuo Xiao, Yanli Dong, Ying Zhao, Qianqian Wang, Qiuhua Wu.  (2025)  Constructing cationic hydroxyl-functionalized hypercrosslinked polymer for effectively enriching and detecting phenolic endocrine disruptors in green shrimp, Basa fish and milk.  FOOD CHEMISTRY,      [PMID:41240849] [10.1016/j.foodchem.2025.147075]