9,10-Dicyanoanthracene - ≥98% , CAS No.1217-45-4

CAS: 1217-45-4 Cat. No.: D155097 Molecular Weight: 228.25 Beilstein Registry Number: 1646380 EC Number: 679-755-9

GRADE & PURITY ≥98%

Synonyms

anthracene-9,10-dicarbonitrile | 9,10-Anthracenedicarbonitrile, 97% | T70149 | 9,10-Anthracenedicarbonitrile | D1656 | HMS1579K10 | SY052160 | Q27122536 | AMY3581 | 9,10-Dicyanoanthracene | SCHEMBL150623 | NSC17556 | NSC-17556 | A804779 | YSWG071 | 9,10-D

Storage

Room temperature

Shipped In

Normal

Overview

 Product Description：

9,10-Anthracenedicarbonitrile (DCA, ADC) is an anthracene derivative. Photochemical reactions of DCA in MeCN-MeOH or MeCN-H2O containing hydroxides or methoxides affords 9-methylimino-10-anthracenecarbonitrile. It participates in the generation of nucleophilic α-hydroxymethyl radicals from α-silyl ethers by irradiation. Binding energy of 9,10-anthracenedicarbonitrile adsorbed onto graphene is -1.23eV.

Specifications

Synonyms

anthracene-9, 10-dicarbonitrile | 9, 10-Anthracenedicarbonitrile, 97% | T70149 | 9, 10-Anthracenedicarbonitrile | D1656 | HMS1579K10 | SY052160 | Q27122536 | AMY3581 | 9, 10-Dicyanoanthracene | SCHEMBL150623 | NSC17556 | NSC-17556 | A804779 | YSWG071 | 9, 10-D

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754601
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754601
• Canonical Smiles: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#N)C#N
• IUPAC Name: anthracene-9,10-dicarbonitrile
• InChIKey: BIOPPFDHKHWJIA-UHFFFAOYSA-N
• INCHI: 1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2C#N)C#N
• WGK Germany: 3
• UN Number: UN3439
• Packing Group: III
• Molecular Weight: 228.25
• Beilstein: 1646380
• Reaxy-Rn: 1646384
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1646384&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: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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: anthracenedinitrile - acene-9,10-dinitrile

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

Chemical and Physical Properties

• Molecular Weight: 228.250 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 228.069 Da
• Monoisotopic Mass: 228.069 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 345.000
• 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