Anthracene - ≥99%(GC) , CAS No.120-12-7

CAS: 120-12-7 Cat. No.: A108700 Formula: C₁₄H₁₀ Molecular Weight: 178.23 Beilstein Registry Number: 1905429 EC Number: 204-371-1

GRADE & PURITY ≥99%(GC)

Synonyms

EINECS 204-371-1 | EN300-18023 | Tetra Olive N2G | 331481_ALDRICH | acenes | A804437 | AKOS000119970 | Sterilite hop defoliant | Anthracene polycyclic aromatic compound | NCGC00254204-01 | 40076_SUPELCO | Anthracene technical | CAS-120-12-7 | antraceno |

Storage

Protected from light,Room temperature

Shipped In

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Overview

Anthracene derivatives are useful in preparing stable blue-emitting organic electroluminescence devices. It is oxidized to anthracene cis-1,2-dihydrodiol by Mycobacterium sp. strain PYR-12. It forms bis-adducts by -cycloaddition reaction with -fullerene C60.
Anthracene has been shown to be soluble in a variety of binary and ternary mixtures of cyclohexanone, ethyl acetate, and methanol.Anthracene was used to study the photodimerization reaction of anthracene in supercritical CO2.

Specifications

Synonyms

EINECS 204-371-1 | EN300-18023 | Tetra Olive N2G | 331481_ALDRICH | acenes | A804437 | AKOS000119970 | Sterilite hop defoliant | Anthracene polycyclic aromatic compound | NCGC00254204-01 | 40076_SUPELCO | Anthracene technical | CAS-120-12-7 | antraceno |

Specifications & Purity

≥99%(GC)

Storage

Protected from light,Room temperature

Shipped In

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Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

508816524

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816524

Canonical Smiles

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

IUPAC Name

anthracene

InChIKey

MWPLVEDNUUSJAV-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

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

WGK Germany

2

UN Number

3077

Packing Group

III

Molecular Weight

178.23

Beilstein

1905429

Reaxy-Rn

1905429

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905429&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• External Descriptors: anthracenes - acene - ortho-fused tricyclic hydrocarbon

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HaCaT (4069 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, methanol (1.8 g/100 g), hexane (0.37 g/100 g). Insoluble in water.
• Sensitivity: Light sensitive.
• Flash Point(°F): 249.8 °F - closed cup
• Flash Point(°C): 121°C
• Boil Point(°C): 342°C
• Melt Point(°C): 215-216°C
• Molecular Weight: 178.230 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 178.078 Da
• Monoisotopic Mass: 178.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 154.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1