3-(2-Oxo-1,3-oxazolidin-3-yl)benzonitrile - ≥95% , CAS No.353265-77-7

CAS: 353265-77-7 Cat. No.: O1307381 EC Number: 101-932-1 PubChem CID: 1811415

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(=O)N1C2=CC=CC(=C2)C#N
• IUPAC Name: 3-(2-oxo-1,3-oxazolidin-3-yl)benzonitrile
• InChIKey: OXIRRKMUBOFATG-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O2/c11-7-8-2-1-3-9(6-8)12-4-5-14-10(12)13/h1-3,6H,4-5H2
• Isomeric SMILES: C1COC(=O)N1C2=CC=CC(=C2)C#N
• PubChem CID: 1811415

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: Oxazolidinones Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Oxazolidinone - Oxazolidine - Carbamic acid ester - Carbonic acid derivative - Carbonitrile - Nitrile - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - 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: 188.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.059 Da
• Monoisotopic Mass: 188.059 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 281.000
• 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