Terephthalonitrile - ≥98% , CAS No.623-26-7

CAS: 623-26-7 Cat. No.: D111053 Formula: C₈H₄N₂ Molecular Weight: 128.13 Beilstein Registry Number: 1072210 EC Number: 210-783-2

GRADE & PURITY ≥98%

Synonyms

1,4-Benzendikarbonitril [Czech] | 1,4-Benzodinitrile | 3-myristyloxypropylamine | p-Cyanobenzonitrile | 1,4-BENZENEDICARBONITRILE | Nitril kyseliny tereftalove [Czech] | p-Dicyanobenzene | Terephthalodinitrile | para-dicyanobenzene | Tereftalodinitril [Cz

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1,4-Benzendikarbonitril [Czech] | 1,4-Benzodinitrile | 3-myristyloxypropylamine | p-Cyanobenzonitrile | 1,4-BENZENEDICARBONITRILE | Nitril kyseliny tereftalove [Czech] | p-Dicyanobenzene | Terephthalodinitrile | para-dicyanobenzene | Tereftalodinitril [Cz

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488181573

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181573

Canonical Smiles

C1=CC(=CC=C1C#N)C#N

IUPAC Name

benzene-1,4-dicarbonitrile

InChIKey

BHXFKXOIODIUJO-UHFFFAOYSA-N

INCHI

1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H

Isomeric SMILES

C1=CC(=CC=C1C#N)C#N

WGK Germany

2

RTECS

CZ1925000

Molecular Weight

128.13

Beilstein

1072210

Reaxy-Rn

1072210

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072210&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Melt Point(°C): 221-225°C
• Molecular Weight: 128.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.037 Da
• Monoisotopic Mass: 128.037 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 170.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 623-26-7, the molecular formula is C8H4N2, and the molecular weight is 128.13 g/mol. InChIKey BHXFKXOIODIUJO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.