CAS 213-46-7 Picene (purified by sublimation)

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Picene (purified by sublimation)

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Catalog Number

ACM213467-3

CAS Number

213-46-7

Product Name

Picene (purified by sublimation)

Structure

Category

Electronic Materials

Synonyms

Benzo[a]chrysene (purified by sublimation) (>99.9%)

IUPAC Name

picene

Molecular Weight

278.35

Molecular Formula

C22H14

Canonical SMILES

C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=CC=CC=C54

InChI

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

InChI Key

GBROPGWFBFCKAG-UHFFFAOYSA-N

Boiling Point

519.0 °C

Melting Point

366 °C

Purity

>99.9%(GC)

Solubility

1.55e-08 M

Appearance

White to Light yellow powder to crystal

Application

Picene (purified by sublimation) serves as a critical compound in scientific studies due to its unique structure and chemical properties. Composed of five fused benzene rings, picene belongs to the family of ortho-fused polycyclic aromatic hydrocarbons (PAHs). It is primarily obtained during the distillation of petroleum but can also be synthesized through specific chemical reactions. Recent quantum mechanical calculations suggest potential carcinogenic properties, although animal studies have not confirmed this risk. Picene demonstrates interesting behaviors such as crystallizing into large, colorless plates that exhibit blue fluorescence and dissolving in concentrated sulfuric acid with a green hue. It undergoes several chemical transformations, including oxidation to various quinones and reduction to hydrides, making it a compound of significant interest for further environmental and chemical research.

Storage

Store under inert gas

Complexity

361

Covalently-Bonded Unit Count

EC Number

205-918-7

Exact Mass

278.10955g/mol

Formal Charge

Hazard Statements

H351 : Suspected of causing cancer.

Heavy Atom Count

Log P

7.11 (LogP)

MDL Number

MFCD00215857

MeSH Entry Terms

benzo(a)chrysene;picene

Monoisotopic Mass

278.10955g/mol

NSC Number

406006

Precautionary Statements

P501 : Dispose of contents/ container to an approved waste disposal plant.P202 : Do not handle until all safety precautions have been read and understood.P201 : Obtain special instructions before use.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P308 + P313 : IF exposed or concerned: Get medical advice/ attention.P405 : Store locked up.

Rotatable Bond Count

Signal Word

Warning

UNII

F70R8ZBR7T

XLogP3

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