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

CAS: 63466-71-7 Cat. No.: B115095 Peso molecular: 264.38 Número EC: 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

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: [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 Alemania: 3
• CAS alternativo: 50-32-8（unlabelled）
• Número ONU: 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
    • Clase Pyrenes
      • Subclass Benzopyrenes

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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive；Light sensitive
• Punto de fusión (°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