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

CAS: 205440-82-0 Cat. No.: B472128 Molecular Weight: 264.38 EC Number: 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

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

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Room temperature

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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 Number: 3077
• Molecular Weight: 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
    • Class Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 177-180℃ (lit.)
• Molecular Weight: 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