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

CAS: 93951-98-5 Cat. No.: B472066 Formula: C₂₀D₁₂ Peso molecolare: 264.38 Numero EC: 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

Sinonimi

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

Specifiche e purezza

≥98 atom% D,≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98 atom% D,≥98%

Nomi e identificatori

Pubchem Sid

488199195

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri 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]

Numero UN

3077

Peso molecolare

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
    • Classe Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): Not applicable
• Punto di infiammabilità (°C): Not applicable
• Punto di fusione (°C): 163-165℃ (lit.)
• Peso molecolare: 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