Benzo[j]fluoranthene - ≥98%(HPLC) , CAS No.205-82-3

CAS: 205-82-3 Cat. No.: B354379 Molecular Weight: 252.31 EC Number: 205-910-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

J-013438 | HSDB 4034 | KHNYNFUTFKJLDD-UHFFFAOYSA-N | BENZO(J)FLUORANTHENE [IARC] | Benzo[j]fluoranthene 10 microg/mL in Acetonitrile | Benzo[j]fluoranthene; 10,11-Benzofluoranthene; 7,8-Benzfluoranthene; Benzo-12,13-fluoranthene; Dibenzo[a,jk]fluorene; Be

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

J-013438 | HSDB 4034 | KHNYNFUTFKJLDD-UHFFFAOYSA-N | BENZO(J)FLUORANTHENE [IARC] | Benzo[j]fluoranthene 10 microg/mL in Acetonitrile | Benzo[j]fluoranthene; 10, 11-Benzofluoranthene; 7, 8-Benzfluoranthene; Benzo-12, 13-fluoranthene; Dibenzo[a, jk]fluorene; Be

Specifications & Purity

≥98%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC5=C4C3=CC=C5
• IUPAC Name: pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
• InChIKey: KHNYNFUTFKJLDD-UHFFFAOYSA-N
• INCHI: 1S/C20H12/c1-2-8-15-13(5-1)11-12-17-16-9-3-6-14-7-4-10-18(19(14)16)20(15)17/h1-12H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC5=C4C3=CC=C5
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 252.31
• Reaxy-Rn: 2049099
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049099&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: naphthalenes

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 163-165° C
• Molecular Weight: 252.300 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 252.094 Da
• Monoisotopic Mass: 252.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• 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

References

1. Qing Wang, Yao Long, Lin Yao, Li Xu, Zhi-Guo Shi, Lanying Xu.  (2015)  Preparation, characterization and application of a reversed phase liquid chromatography/hydrophilic interaction chromatography mixed-mode C18-DTT stationary phase.  TALANTA,      [PMID:26695288] [10.1016/j.talanta.2015.09.009]