Bisfenol A-d16 - ≥98 átomo% D,≥98% , CAS No.96210-87-6

CAS: 96210-87-6 Cat. No.: B332428 Peso molecular: 244.38 Beilstein Registry Number: 1107700(unlabeled) Número EC: 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

Temperatura ambiente

Shipped In

Wet ice

Descripción general

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

Sinónimos

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,

Especificaciones y pureza

≥98 átomo% D, ≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98 atom% D, ≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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 Alemania: 3
• RTECS: SL6300000 (unlabeled)
• CAS alternativo: 80-05-7（unlabelled）
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol (50 mg/ml), water (0.12 mg/ml at 20° C), DMSO, acetone, and alcohol. (unlabeled)
• Sensibilidad: Moisture sensitive，Light sensitive
• Índice de refracción: n20D1.60 (Predicted)
• Punto de ebullición (°C): 220° C (lit.) at 4 mmHg
• Punto de fusión (°C): 157-159° C (lit.)
• Peso molecular: 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

Referencias

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]