CAS 120-12-7 Anthracene - Materials / Alfa Chemistry

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Anthracene

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Catalog Number

ACM120127-1

CAS Number

120-12-7

Product Name

Anthracene

Structure

Category

Carbon Nanomaterials; Electroluminescence Materials; Organic Light-Emitting Diode (OLED) Materials; Sublimed Materials

Synonyms

Paranaphthalene

Description

Anthracene is a white to yellow solid with a weak aromatic odor. Sinks in water. (USCG, 1999);DryPowder;WHITE CRYSTALS OR FLAKES.;White to yellow solid with a weak aromatic odor.

IUPAC Name

anthracene

Molecular Weight

178.23

Molecular Formula

C14H10

Canonical SMILES

C1=CC=C2C=C3C=CC=CC3=CC2=C1

InChI

InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

InChI Key

MWPLVEDNUUSJAV-UHFFFAOYSA-N

Boiling Point

644 °F at 760 mm Hg (corrected); 439.7° F at 53 mm Hg, sublimes (NTP, 1992);339.9 °C;341.3 °C;342 °C;644°F

Melting Point

421 to 424 °F (NTP, 1992);215.0 °C;216 °C;218 °C;421-424°F

Flash Point

250 °F (NTP, 1992);121.0 °C (249.8 °F) - closed cup;250 °F (121 °C) (Closed cup);121 °C;250°F

Density

1.24 at 68 °F (USCG, 1999);1.25 at 27 °C/4 °C;1.25-1.28 g/cm³;1.24

Solubility

less than 1 mg/mL at 68° F (NTP, 1992);2.44e-07 M;In water, 4.34X10-2 mg/L at 24 °C;Insoluble in water;1.29 mg/L at 25 °C in distilled water;0.6 mg/L at 25 °C in salt water;One gram dissolves in 67 mL absolute alcohol, 70 mL methanol, 62 mL benzene, 85 mL chloroform, 200 mL ether, 31 mL carbon disulfide, 86 mL carbon tetrachloride, 125 mL toluene.;Slightly soluble in ethanol. ethyl ether, acetone, benzene, chloroform, carbon tetrachloride;Soluble in alcohol at 1.9/100 at 20 °C; in ether 12.2/100 at 20 °C;Solubility in water, g/100ml at 20 °C: 0.00013

Application

Anthracene, a polycyclic aromatic hydrocarbon (PAH), serves multiple industrial and scientific purposes due to its chemical properties. As a colorless to pale yellow crystalline solid exhibiting bluish fluorescence, anthracene is primarily used in the production of dyes, plastics, and pesticides. Its structure of three fused benzene rings makes it characteristic of aromatic compounds. Beyond these applications, anthracene plays a significant role in research settings and features in the creation of smoke screens and scintillation counter crystals, which detect and quantify flashes over time. Found in the heavy and green oil fractions of crude oil and obtained through fractional crystallization, anthracene is soluble in organic solvents and absolute alcohol. It undergoes various chemical reactions, such as oxidation to form anthraquinone, chlorination to produce anthraquinol, and sulfonation with sulfuric acid, demonstrating its versatility and importance in chemical synthesis and industrial processes.

Color/Form

Monoclinic plates from alcohol recrystallization; when pure, colorless with violet fluorescence;Tablets or monoclinic prisms from alcohol;Yellow crystals with blue fluorescence;Pale yellow leaves

Complexity

154

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

EC Number

204-371-1;292-602-7

Exact Mass

178.0782

Formal Charge

Heat of Vaporization

294 kJ/kg

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

ICSC Number

0825

Isotope Atom Count

Log P

4.45 (LogP);log Kow = 4.45;4.5 (calculated)

MeSH Entry Terms

anthracene;anthracene, sodium salt, ion (1-)

Monoisotopic Mass

178.0782

NSC Number

7958

Odor

Weak aromatic odor

Other Experimental

Strongly triboluminescent and triboelectric; forms molecular addition products with nitrogen compounds;Anthracene has semiconducting properties;Sublimes at 226.5 °C at 53 mm Hg;When impure (due to tetracene, naphthacene), yellow with green fluorescence;Anthracene darkens in sunlight.;Specific heat capacity 1,164 J/kg at 24 °C; Heat of fusion 162 kJ/kg.;VP: 1 mm Hg at 145 °C (sublimes);Henry's Law constant = 4.88X10-5 atm-cu m/mole at 25 °C;Hydroxyl radical reaction rate constant = 1.79X10-10 cu-cm/molc sec at 25 °C

Rotatable Bond Count

RTECS Number

CA9350000

Stability

Stable under recommended storage conditions.;Strongly triboluminescent and triboelectric.;Anthracene darkens in sunlight.

Topological Polar Surface Area

0 Å²

UNII

EH46A1TLD7

UN Number

1137

Vapor Density

6.15 (NTP, 1992) (Relative to Air);6.15 (Air = 1.0);Relative vapor density (air = 1): 6.15;6.15

Vapor Pressure

1 mm Hg at 293 °F (sublimes) (NTP, 1992);6.53e-06 mmHg;6.56X10-6 mm Hg at 25 °C (exptrapolated);Vapor pressure, Pa at 25 °C: 0.08;1 mmHg at 293°F (sublimes)

XLogP3

4.4

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