2-((2-Oxothiazolidin-3-yl)methyl)benzonitrile , CAS No.136272-75-8

CAS: 136272-75-8 Cat. No.: O1007607 Molecular Weight: 218.280

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1CSC(=O)N1CC2=CC=CC=C2C#N
• IUPAC Name: 2-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzonitrile
• InChIKey: ALOUVMZNWQQAEW-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2OS/c12-7-9-3-1-2-4-10(9)8-13-5-6-15-11(13)14/h1-4H,5-6,8H2
• Molecular Weight: 218.280

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: Thiazolidines Thiocarbamic acid derivatives Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Thiazolidine - Thiocarbamic acid derivative - Carbonitrile - Nitrile - Organoheterocyclic compound - Azacycle - Cyanide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 218.280 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.051 Da
• Monoisotopic Mass: 218.051 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 296.000
• 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