Benzo[e]pyrene-d₁₂ - ≥98 atom% D,≥98% , CAS No.205440-82-0

CAS: 205440-82-0 Cat. No.: B472128 Summenformel: C₂₀H₁₂ Molekulargewicht: 264.38 EG-Nummer: 690-355-3

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

Benzo[e]pyrene-d12, 98 atom % D, 98% (CP) | Benzo[e]pyrene-d12 | Benzo[e]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d12 | F90528 | 4,5-Benzopyrene-d12 | J-013397 | HY-132860S | Benzo(e)pyrene (d12) | (~2~H_12_)Benzo[e]pyrene | DTXSID00584153 | Benzo[e]pyrene D12

Storage

Room temperature

Specifications

Synonyme

Benzo[e]pyrene-d12, 98 atom % D, 98% (CP) | Benzo[e]pyrene-d12 | Benzo[e]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d12 | F90528 | 4,5-Benzopyrene-d12 | J-013397 | HY-132860S | Benzo(e)pyrene (d12) | (~2~H_12_)Benzo[e]pyrene | DTXSID00584153 | Benzo[e]pyrene D12

Spezifikationen & Reinheit

≥98 atom% D,≥98%

Storage

Room temperature

Reinheit

≥98 atom% D,≥98%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriobenzo[e]pyrene
• InChIKey: TXVHTIQJNYSSKO-AQZSQYOVSA-N
• INCHI: 1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
• Isomere SMILES: [2H]C1=C(C(=C2C(=C1[2H])C3=C(C(=C(C4=C3C5=C(C(=C(C(=C25)[2H])[2H])[2H])C(=C4[2H])[2H])[2H])[2H])[2H])[2H])[2H]
• UN-Nummer: 3077
• Molekulargewicht: 264.38
• Reaxy-Rn: 1911334
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1911334&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Triphenylenes Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-e-pyrene - Triphenylene - Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
• 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Schmelzpunkt (°C): 177-180℃ (lit.)
• Molekulargewicht: 264.400 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 264.169 Da
• Monoisotopic Mass: 264.169 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 336.000
• Isotope Atom Count: 12
• 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

Häufig gestellte Fragen

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 ≥98% 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 205440-82-0, the molecular formula is C20H12, and the molecular weight is 264.38 g/mol. InChIKey TXVHTIQJNYSSKO-AQZSQYOVSA-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.