2,5-Dimethyl-7,7,8,8-tetracyanoquinodimethane - ≥98% , CAS No.1487-82-7

CAS: 1487-82-7 Cat. No.: D154996 Molecular Weight: 232.25 EC Number: 678-117-7

GRADE & PURITY ≥98%

Synonyms

6-METHYL-3-OXO-HEPTANOICACIDETHYLESTER | AKOS015914343 | Propanedinitrile, 2,2'-(2,5-dimethyl-2,5-cyclohexadiene-1,4-diylidene)bis- | DFJXWQJAMNCPII-UHFFFAOYSA-N | DTXSID80346877 | T70313 | 2,5-Dimethyl-7,7,8,8-tetracyanoquinodimethane | BS-43890 | 2,5-Di

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

6-METHYL-3-OXO-HEPTANOICACIDETHYLESTER | AKOS015914343 | Propanedinitrile, 2, 2'-(2, 5-dimethyl-2, 5-cyclohexadiene-1, 4-diylidene)bis- | DFJXWQJAMNCPII-UHFFFAOYSA-N | DTXSID80346877 | T70313 | 2, 5-Dimethyl-7, 7, 8, 8-tetracyanoquinodimethane | BS-43890 | 2, 5-Di

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759552
• Canonical Smiles: CC1=CC(=C(C#N)C#N)C(=CC1=C(C#N)C#N)C
• IUPAC Name: 2-[4-(dicyanomethylidene)-2,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
• InChIKey: DFJXWQJAMNCPII-UHFFFAOYSA-N
• INCHI: 1S/C14H8N4/c1-9-3-14(12(7-17)8-18)10(2)4-13(9)11(5-15)6-16/h3-4H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C#N)C#N)C(=CC1=C(C#N)C#N)C
• Molecular Weight: 232.25
• Reaxy-Rn: 2698403
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2698403&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbon derivatives
    • Class Quinodimethanes
      • Subclass P-quinodimethanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbon derivatives
• Class: Quinodimethanes
• Subclass: P-quinodimethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: P-quinodimethanes
• Alternative Parents: Benzene and substituted derivatives Nitriles Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-quinodimethane - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-quinodimethanes. These are compounds containing a benzene ring conjugated to two methylidene groups at carbon atoms 1 and 4, respectively..
• External Descriptors: Not available

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

• Sensitivity: Heat Sensitive
• Molecular Weight: 232.240 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 232.075 Da
• Monoisotopic Mass: 232.075 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 631.000
• 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