Benzo[a]pyrene-d₁₂ - analytical standard , CAS No.63466-71-7

CAS: 63466-71-7 Cat. No.: B115095 Fórmula: C₂₀D₁₂ Peso molecular: 264.38 Número CE: 625-314-0

GRADE & PURITY Analytical standard

Synonyms

Benzo[a]pyrene D₁₂ | Benzo[a]pyrene D₁₂10 microg/mL in Acetonitrile | Benzo[a]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d₁₂ | HY-107377S | Benzo[a]pyrene D₁₂ 100 microg/mL in Cyclohexane | DTXSID00894062 | F90527 | S37 - Low Level CIP2 contaminants

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzo[a]pyrene D₁₂ | Benzo[a]pyrene D₁₂10 microg/mL in Acetonitrile | Benzo[a]pyrene-1,2,3,4,5,6,7,8,9,10,11,12-d₁₂ | HY-107377S | Benzo[a]pyrene D₁₂ 100 microg/mL in Cyclohexane | DTXSID00894062 | F90527 | S37 - Low Level CIP2 contaminants

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Protected from light,Room temperature

Enviado em

Normal

Grau

Analytical standard

Nomes e identificadores

• Pubchem Sid: 528775273
• Sorrisos canónicos: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriobenzo[a]pyrene
• InChIKey: FMMWHPNWAFZXNH-AQZSQYOVSA-N
• INCHI: 1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
• SMILES isoméricas: [2H]C1=C(C(=C2C3=C4C(=C(C2=C1[2H])[2H])C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C(=C3[2H])[2H])[2H])[2H])[2H])[2H]
• WGK Alemanha: 3
• CAS alternativo: 50-32-8（unlabelled）
• Número UN: 3077
• Peso molecular: 264.38
• Reaxy-Rn: 1911333
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1911333&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Chrysenes Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-a-pyrene - Chrysene - Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive；Light sensitive
• Ponto de fusão (°C): 177-180°C
• Peso molecular: 264.400 g/mol
• XLogP3: 6.000
• 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: 372.000
• 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