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Pyrene (purified by sublimation)

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
1
EC Number
204-927-3
Exact Mass
202.07825g/mol
Formal Charge
0
Heat of Vaporization
3.21X10+5 J/kg
Heavy Atom Count
16
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
0
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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