CAS 129-00-0 Pyrene (purified by sublimation)

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Pyrene (purified by sublimation)

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Catalog Number

ACM129000-1

CAS Number

129-00-0

Product Name

Pyrene (purified by sublimation)

Structure

Category

Other Material Building Blocks; Carbon Nanomaterials; Electroluminescence Materials

Description

Pyrene is a colorless solid, solid and solutions have a slight blue fluorescence. Used in biochemical research. (EPA, 1998);Liquid;Solid;PALE YELLOW OR COLOURLESS SOLID IN VARIOUS FORMS.;Colorless solid, solid and solutions have a slight blue fluorescence.

IUPAC Name

pyrene

Molecular Weight

202.25g/mol

Molecular Formula

C16H10;C16H10

Canonical SMILES

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

InChI

InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

InChI Key

BBEAQIROQSPTKN-UHFFFAOYSA-N

Boiling Point

759 °F at 760 mm Hg (EPA, 1998);404.0 °C;394 °C;404 °C;759°F

Melting Point

313 °F (EPA, 1998);151.2 °C;150.62 °C;151.2°C;151 °C;313°F

Flash Point

>200.0 °C (>392.0 °F)

Density

1.27 at 73.4 °F (EPA, 1998);1.271 g/cu cm at 23 °C;1.27 g/cm³;1.27 at 73.4°F

Solubility

less than 1 mg/mL at 72° F (NTP, 1992);6.67e-07 M;In water, 0.135 mg/L at 25 °C;In water, median of 19 measured values from literature: 0.135 mg/L at 24-25 °C (average: 0.128 mg/L);Soluble in ethanol, ethyl ether, benzene, toluene; slightly soluble in carbon tetrachloride;Soluble in carbon disulfide, ligroin;Partially soluble in organic solvents;0.000135 mg/mL at 25 °C;Solubility in water, mg/l at 25 °C: 0.135

Application

Pyrene, purified by sublimation, serves as an important organic synthetic raw material. This colorless crystalline compound is a polycyclic aromatic hydrocarbon (PAH), primarily found in coal tar, and is produced during the destructive hydrogenation of hard coal. It is characterized by its insolubility in water and solubility in solvents like ethanol and ether, along with the ability to undergo various electrophilic substitution reactions. Pyrene's primary application is the oxidation process to create 1,4,5,8-naphthalene tetracarboxylic acid, a precursor in the production of dyes, synthetic resins, disperse dyes, and engineering plastics. Additionally, it can be acylated to produce dyes such as the vat dye brilliant orange GR, and is used in making pesticides and plasticizers. Despite its utility in industrial applications, it is important to note that Pyrene is classified as a Group 3 carcinogen by the International Agency for Research on Cancer.

Color/Form

Monoclinic prismatic tablets from alcohol or by sublimation; pure pyrene is colorless;Pale yellow plates (from toluene, sublimes);Colorless solid (tetracene impurities give yellow color)

Complexity

217

Covalently-Bonded Unit Count

EC Number

204-927-3

Exact Mass

202.07825g/mol

Formal Charge

Heat of Vaporization

3.21X10+5 J/kg

Heavy Atom Count

ICSC Number

1474

Log P

4.88 (LogP);log Kow = 4.88;4.88;4.88

MeSH Entry Terms

pyrene

Monoisotopic Mass

202.07825g/mol

NSC Number

66449;17534

Other Experimental

Absorption coefficient for thermal electrons: 6.0; ionization potential: 7.58; coefficient of highest filled or lowest empty molecular orbital: 0.445; K-region: bond= 4,5, bond order= 1.777, (CLE) min carbon localization energy plus (BLE) bond localization energy= 3.33;Solid and solution have slight blue fluorescence;Henry's Law constant = 1.19X10-5 atm-cu m/mole at 25 °C;Hydroxyl radical reaction rate constant = 5.0X10-11 cu cm/molecule-sec at 25 °C

Rotatable Bond Count

RTECS Number

UR2450000

Stability

Stable under recommended storage conditions.

UNII

9E0T7WFW93

UN Number

3082

Vapor Pressure

2.6 mm Hg at 392.7 °F ; 6.90 mm Hg at 429.4° F (NTP, 1992);4.50e-06 mmHg;4.5X10-6 mm Hg at 25 °C;Vapor pressure, Pa at ? °C: 0.08;2.6 mmHg at 392.7°F, 6.90 mmHg at 429.4°F

XLogP3

4.9

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