CAS 129-00-0 Pyrene - Materials / Alfa Chemistry

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Pyrene

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Catalog Number

ACM129000-2

CAS Number

129-00-0

Product Name

Pyrene

Structure

Category

Carbon Nanomaterials; Electroluminescence Materials; Other Electronic Materials; Sublimed Materials; Other Materials

Synonyms

Benzo[def]phenanthrene

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

202.25

Molecular Formula

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 is a versatile organic compound with the chemical formula C16H10, characterized by its light yellow appearance in monoclinic crystal form, though pure pyrene is colorless. Known for its aromatic and combustible properties, it is insoluble in water but dissolves in ethanol and ether. With its ability to undergo electrophilic substitution reactions, such as halogenation, nitration, and sulfonation, pyrene serves as a crucial synthetic raw material in various industries. It is primarily sourced from coal tar distillates and can be oxidized to produce 1,4,5,8-naphthalene tetracarboxylic acid, a key component in the manufacture of dyes, synthetic resins, engineering plastics, and plasticizers. Furthermore, pyrene plays a role in the production of vat dye brilliant orange GR and other dyes through acylation. Despite its valuable applications, it is important to note that pyrene has been listed as a type 3 carcinogen by the International Agency for Research on Cancer, indicating the need for careful handling and consideration of its potential genotoxic effects, particularly its impact on estrogenic and androgenic activity.

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

Defined Atom Stereocenter Count

EC Number

204-927-3

Exact Mass

202.0782

Formal Charge

Heat of Vaporization

3.21X10+5 J/kg

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

ICSC Number

1474

Isotope Atom Count

Log P

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

MeSH Entry Terms

pyrene

Monoisotopic Mass

202.0782

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.

Topological Polar Surface Area

0 Å²

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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