Bisphenol A-(dimethyl-d₆) - ≥98 atom% D,≥99% , CAS No.86588-58-1

CAS: 86588-58-1 Cat. No.: B472172 分子式: C₁₅D₆H₁₀O₂ 分子量: 234.32 EC番号: 693-545-4

GRADE & PURITY ≥98 atom% D,≥99%

Synonyms

4-[2-(4-hydroxyphenyl)(1,1,1,3,3,3-?H?)propan-2-yl]phenol | Bisphenol A-(dimethyl-d6), 98 atom % D, 99% (CP) | D99450 | Bisphenol A-(dimethyl-d6) | 4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenol | Bisphenol A-d6 | AKOS030243067 | 2,2-Bi

Storage

Room temperature

Specifications

同義語

4-[2-(4-hydroxyphenyl)(1,1,1,3,3,3-?H?)propan-2-yl]phenol | Bisphenol A-(dimethyl-d6), 98 atom % D, 99% (CP) | D99450 | Bisphenol A-(dimethyl-d6) | 4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenol | Bisphenol A-d6 | AKOS030243067 | 2,2-Bi

仕様と純度

≥98 atom% D,≥99%

保管条件

Room temperature

純度

≥98 atom% D,≥99%

名前と識別子

• カノニカル・スマイル: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
• IUPAC Name: 4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenol
• InChIKey: IISBACLAFKSPIT-WFGJKAKNSA-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
• 異性体SMILES: [2H]C([2H])([2H])C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C([2H])([2H])[2H]
• WGKドイツ: 3
• 分子量: 234.32
• 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
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 234.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 234.153 Da
• Monoisotopic Mass: 234.153 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 6
• 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

よくある質問

What is the purity of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 86588-58-1, the molecular formula is C15D6H10O2, and the molecular weight is 234.32 g/mol. InChIKey IISBACLAFKSPIT-WFGJKAKNSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.