3-(Phenylthio)phthalonitrile - ≥95% , CAS No.51762-68-6

CAS: 51762-68-6 Cat. No.: P1362427 Formula: C₁₄H₈N₂S Peso molecolare: 236.3 Numero EC: 622-198-3 PubChem CID: 616716

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)SC2=CC=CC(=C2C#N)C#N

IUPAC Name

3-phenylsulfanylbenzene-1,2-dicarbonitrile

InChIKey

CAUWFTZWRWFKAG-UHFFFAOYSA-N

INCHI

1S/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H

Isomeri SMILES

C1=CC=C(C=C1)SC2=CC=CC(=C2C#N)C#N

PubChem CID

616716

Peso molecolare

236.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Benzonitriles Sulfenyl compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Thiophenol ether - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 236.290 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 236.041 Da
• Monoisotopic Mass: 236.041 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 342.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 51762-68-6, the molecular formula is C14H8N2S, and the molecular weight is 236.3 g/mol. InChIKey CAUWFTZWRWFKAG-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.