Acenaphthylene - 2000μg/ml in Toluene , CAS No.208-96-8

CAS: 208-96-8 Cat. No.: A141131 Molecular Weight: 152.19 EC Number: 205-917-1

GRADE & PURITY 2000μg/ml in Toluene

Synonyms

NCGC00163967-03 | NSC59821 | NSC-59821 | Tox21_201825 | AC-26296 | InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8 | NCGC00163967-02 | ACENAPHTHYLENE [HSDB] | Acenaphthylene 100 microg/mL in Acetonitrile | AKOS015901063 | HY-W013570 | DS-16915 | A81

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NCGC00163967-03 | NSC59821 | NSC-59821 | Tox21_201825 | AC-26296 | InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8 | NCGC00163967-02 | ACENAPHTHYLENE [HSDB] | Acenaphthylene 100 microg/mL in Acetonitrile | AKOS015901063 | HY-W013570 | DS-16915 | A81

Specifications & Purity

2000μg/ml in Toluene

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC2=C3C(=C1)C=CC3=CC=C2
• IUPAC Name: acenaphthylene
• InChIKey: HXGDTGSAIMULJN-UHFFFAOYSA-N
• INCHI: 1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
• Isomeric SMILES: C1=CC2=C3C(=C1)C=CC3=CC=C2
• Molecular Weight: 152.19
• Reaxy-Rn: 774092
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774092&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Acenaphthylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Acenaphthylenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Acenaphthylenes
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Cyclic olefins
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Acenaphthylene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acenaphthylenes. These are aromatic polycyclic compounds containing an acenaphthylene moiety. Acenaphthylene is a carbotricyclic compound, consisting of a naphthalene with positions C1 and C8 connected by an ethylene bridge.
• External Descriptors: ortho- and peri-fused polycyclic arene - acenaphthylenes - ortho- and peri-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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 251.6 °F
• Flash Point(°C): 122.0 °C
• Boil Point(°C): 280 °C
• Melt Point(°C): 78-82 °C
• Molecular Weight: 152.190 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 152.063 Da
• Monoisotopic Mass: 152.063 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 184.000
• 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

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