Coronene - ≥95% , CAS No.191-07-1

CAS: 191-07-1 Cat. No.: C301718 Formula: C₂₄H₁₂ Molecular Weight: 300.35 Beilstein Registry Number: 658468 EC Number: 205-881-7

GRADE & PURITY ≥95%

Synonyms

Coronene 10 microg/mL in Acetonitrile | Dibenzo[ghi,pqr]perylene | Q420614 | Coronene, BCR(R) certified Reference Material | J-012345 | SY051583 | NSC90725 | NSC-90725 | OL10162 | CCRIS 908 | EINECS 205-881-7 | ACETICACID2-ACETOXY-5-ACETYL-PHENYLESTER | 1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Coronene 10 microg/mL in Acetonitrile | Dibenzo[ghi,pqr]perylene | Q420614 | Coronene, BCR(R) certified Reference Material | J-012345 | SY051583 | NSC90725 | NSC-90725 | OL10162 | CCRIS 908 | EINECS 205-881-7 | ACETICACID2-ACETOXY-5-ACETYL-PHENYLESTER | 1

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

Pubchem Sid

488180934

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180934

Canonical Smiles

C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7

IUPAC Name

coronene

InChIKey

VPUGDVKSAQVFFS-UHFFFAOYSA-N

INCHI

1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

Isomeric SMILES

C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7

WGK Germany

3

RTECS

GM5400000

Molecular Weight

300.35

Beilstein

658468

Reaxy-Rn

658468

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=658468&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: ortho- and peri-fused polycyclic arene

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

• Solubility: Insoluble in water.
• Boil Point(°C): 525°C
• Melt Point(°C): 440°C
• Molecular Weight: 300.400 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 300.094 Da
• Monoisotopic Mass: 300.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 376.000
• 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