2-Cyano-phenothiazine - ≥98% , CAS No.38642-74-9

CAS: 38642-74-9 Cat. No.: C184209 Formula: C₁₃H₈N₂S Molecular Weight: 224.3 EC Number: 254-057-3

GRADE & PURITY ≥98%

Synonyms

C13H8N2S | 2-phenothiazinecarbonitrile | AS-12336 | FT-0612115 | SCHEMBL4073961 | 9GL34YY2GV | EINECS 254-057-3 | 10h-phenothiazine-2-carbonitrile | 2-Cyano Phenothiazine | 2-CYANO-10H-PHENOTHIAZINE | AM958 | BCP25907 | AKOS015915312 | NSC170554 | NSC-170

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

C13H8N2S | 2-phenothiazinecarbonitrile | AS-12336 | FT-0612115 | SCHEMBL4073961 | 9GL34YY2GV | EINECS 254-057-3 | 10h-phenothiazine-2-carbonitrile | 2-Cyano Phenothiazine | 2-CYANO-10H-PHENOTHIAZINE | AM958 | BCP25907 | AKOS015915312 | NSC170554 | NSC-170

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187148
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187148
• Canonical Smiles: C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C#N
• IUPAC Name: 10H-phenothiazine-2-carbonitrile
• InChIKey: XZSIGWOVDPSPMG-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2S/c14-8-9-5-6-13-11(7-9)15-10-3-1-2-4-12(10)16-13/h1-7,15H
• Isomeric SMILES: C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)C#N
• Molecular Weight: 224.3
• Reaxy-Rn: 200454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=200454&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines
      • Subclass Phenothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Phenothiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenothiazines
• Alternative Parents: Diarylthioethers Benzenoids 1,4-thiazines Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenothiazine - Diarylthioether - Aryl thioether - Para-thiazine - Benzenoid - Carbonitrile - Nitrile - Secondary amine - Thioether - Azacycle - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Air Sensitive
• Melt Point(°C): 206 °C
• Molecular Weight: 224.280 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 224.041 Da
• Monoisotopic Mass: 224.041 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 308.000
• 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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 38642-74-9, the molecular formula is C13H8N2S, and the molecular weight is 224.3 g/mol. InChIKey XZSIGWOVDPSPMG-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.