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

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

MSDS

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COA

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Spec Sheet

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