1-(1,1-Dioxothiolan-3-yl)-1-phenylhydrazine - ≥98% , CAS No.14530-12-2

CAS: 14530-12-2 Cat. No.: D1224351 Molecular Weight: 226.3

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CS(=O)(=O)CC1N(C2=CC=CC=C2)N
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-1-phenylhydrazine
• InChIKey: YCJGCXOUKCMHLE-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O2S/c11-12(9-4-2-1-3-5-9)10-6-7-15(13,14)8-10/h1-5,10H,6-8,11H2
• Molecular Weight: 226.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: Thiolanes Sulfones Alkylhydrazines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylhydrazine - Thiolane - Sulfone - Alkylhydrazine - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Hydrazine derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
• 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: 226.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 226.078 Da
• Monoisotopic Mass: 226.078 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 304.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1