Benzo[b]fluoranthene-d₁₂ - ≥98 atom% D,≥98% , CAS No.93951-98-5

CAS: 93951-98-5 Cat. No.: B472066 Summenformel: C₂₀D₁₂ Molekulargewicht: 264.38 EG-Nummer: 687-869-5

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

Benzo(b)fluoranthene (d12) | 1,2,3,6,7,11,12,13,17,18,19,20-dodecadeuteriopentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene | HY-W011900S | (~2~H_12_)Benzo[e]acephenanthrylene | Benz[e]acephenanthrylene-1,2,3,4,5,6,7,8,9

Storage

Room temperature

Specifications

Synonyme

Benzo(b)fluoranthene (d12) | 1,2,3,6,7,11,12,13,17,18,19,20-dodecadeuteriopentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene | HY-W011900S | (~2~H_12_)Benzo[e]acephenanthrylene | Benz[e]acephenanthrylene-1,2,3,4,5,6,7,8,9

Spezifikationen & Reinheit

≥98 atom% D,≥98%

Storage

Room temperature

Reinheit

≥98 atom% D,≥98%

Namen und Kennungen

Pubchem Sid

488199195

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199195

Kanonisches Lächeln

C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1

IUPAC Name

1,2,3,6,7,11,12,13,17,18,19,20-dodecadeuteriopentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene

InChIKey

FTOVXSOBNPWTSH-AQZSQYOVSA-N

INCHI

1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D

Isomere SMILES

[2H]C1=C(C(=C2C3=C4C(=C(C(=C3[2H])[2H])[2H])C5=C(C(=C(C(=C5C4=C(C2=C1[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]

UN-Nummer

3077

Molekulargewicht

264.38

Reaxy-Rn

1872553

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1872553&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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): 163-165℃ (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: 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