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Benzo[e]pyrene-d₁₂ - 98 atom% D, 98% (CP), high purity , CAS No.205440-82-0
Basic Description
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%
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriobenzo[e]pyrene
INCHI
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
InChIKey
TXVHTIQJNYSSKO-AQZSQYOVSA-N
Smiles
C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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