Picene - ≥99.5% , CAS No.213-46-7

CAS: 213-46-7 Cat. No.: P160221 Molecular Weight: 278.35 EC Number: 205-918-7 PubChem CID: 9162

GRADE & PURITY ≥99.5%

Synonyms

NSC406006 | NSC-406006 | 3,4-Benzchrysene | Benzo[a]chrysene | P1893 | Benzo(a)chrysene | P2207 | Picene (purified by sublimation), >/=99.5% | Dibenzo(a,i)phenanthrene | 1,7,8-Dibenzphenanthrene | DTXSID8073895 | C19500 | WLN: L F6 E6 B666J | 1,8-Dibenzop

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

NSC406006 | NSC-406006 | 3, 4-Benzchrysene | Benzo[a]chrysene | P1893 | Benzo(a)chrysene | P2207 | Picene (purified by sublimation), >/=99.5% | Dibenzo(a, i)phenanthrene | 1, 7, 8-Dibenzphenanthrene | DTXSID8073895 | C19500 | WLN: L F6 E6 B666J | 1, 8-Dibenzop

Specifications & Purity

≥99.5%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=CC=CC=C54
• IUPAC Name: picene
• InChIKey: GBROPGWFBFCKAG-UHFFFAOYSA-N
• INCHI: 1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=CC=CC=C54
• PubChem CID: 9162
• Molecular Weight: 278.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives
      • Subclass Chrysenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Chrysenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chrysenes
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Chrysene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chrysenes. These are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene.
• External Descriptors: ortho-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

• Sensitivity: air sensitive;light sensitive;heat sensitive
• Boil Point(°C): 525°C(lit.)
• Melt Point(°C): 366°C(lit.)
• Molecular Weight: 278.300 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 278.11 Da
• Monoisotopic Mass: 278.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 361.000
• 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