Tetrathiafulvalene - 7,7,8,8-Tetracyanoquinodimethane Complex - ≥98%(N) , CAS No.40210-84-2

CAS: 40210-84-2 Cat. No.: T161952 Molecular Weight: 408.53 Beilstein Registry Number: 19(5)11,380 EC Number: 672-659-8 PubChem CID: 9844358

GRADE & PURITY ≥98%(N)

Synonyms

Tetrathiafulvalene 7,7,8,8-tetracyanoquinodimethane salt, >=97.0% (CHNS) | T72431 | 2,2'-(cyclohexa-2,5-diene-1,4-diylidene)dimalononitrile compound with 2,2'-bi(1,3-dithiolylidene) (1:1) | DTXSID50431724 | SCHEMBL19946657 | AKOS025295294 | TCNQ-TTF | 2,2

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

 TTF-TCNQ is an organic metal-like charge transfer complex, which is mostly used as an electrode.
 TTF-TCNQ has been used in sensor fabrication during amperometric lactate biosensor development for qualitative analysis of lactate accumulation in ischemic myocardium patients.

Specifications

Synonyms

Tetrathiafulvalene 7, 7, 8, 8-tetracyanoquinodimethane salt, >=97.0% (CHNS) | T72431 | 2, 2'-(cyclohexa-2, 5-diene-1, 4-diylidene)dimalononitrile compound with 2, 2'-bi(1, 3-dithiolylidene) (1:1) | DTXSID50431724 | SCHEMBL19946657 | AKOS025295294 | TCNQ-TTF | 2, 2

Specifications & Purity

≥98%(N)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(N)

Names and Identifiers

• Pubchem Sid: 488196356
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196356
• Canonical Smiles: C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N.C1=CSC(=C2SC=CS2)S1
• IUPAC Name: 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole
• InChIKey: OIXMVDHMELKBDX-UHFFFAOYSA-N
• INCHI: 1S/C12H4N4.C6H4S4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16;1-2-8-5(7-1)6-9-3-4-10-6/h1-4H;1-4H
• Isomeric SMILES: C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N.C1=CSC(=C2SC=CS2)S1
• PubChem CID: 9844358
• Molecular Weight: 408.53
• Beilstein: 19(5)11,380
• Reaxy-Rn: 4116755

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 1,3-dithioles Thioenol ethers Nitriles
• Molecular Framework: Not available
• Substituents: P-quinodimethane - Benzenoid - Monocyclic benzene moiety - Dithiole - 1,3-dithiole - Thioenolether - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Organonitrogen compound - Aromatic heteromonocyclic 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

• Melt Point(°C): 226°C(lit.)
• Molecular Weight: 408.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 407.963 Da
• Monoisotopic Mass: 407.963 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 717.000
• 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: 2

XLogP3