Acetaldehyde Semicarbazone - ≥98% , CAS No.591-86-6

CAS: 591-86-6 Cat. No.: A151236 Molecular Weight: 101.11 Beilstein Registry Number: 3(4)178

GRADE & PURITY ≥98%

Synonyms

DTXSID601031987 | AKOS005068065 | (2E)-2-Ethylidenhydrazincarboxamid | A832198 | Acetaldehydsemicarbazon | (1E)-Ethanal semicarbazone # | MFCD00059191 | A0193 | Acetaldehyde semicarbazone | [(E)-ethylideneamino]urea | 2-Ethylidenehydrazinecarboxamide | LS

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID601031987 | AKOS005068065 | (2E)-2-Ethylidenhydrazincarboxamid | A832198 | Acetaldehydsemicarbazon | (1E)-Ethanal semicarbazone # | MFCD00059191 | A0193 | Acetaldehyde semicarbazone | [(E)-ethylideneamino]urea | 2-Ethylidenehydrazinecarboxamide | LS

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195532
• Canonical Smiles: CC=NNC(=O)N
• IUPAC Name: [(E)-ethylideneamino]urea
• InChIKey: IUNNCDSJWDQYPW-GORDUTHDSA-N
• INCHI: 1S/C3H7N3O/c1-2-5-6-3(4)7/h2H,1H3,(H3,4,6,7)/b5-2+
• Isomeric SMILES: C/C=N/NC(=O)N
• Molecular Weight: 101.11
• Beilstein: 3(4)178
• Reaxy-Rn: 969961
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969961&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives
        • Level5 Semicarbazides
          • Level6 Semicarbazones

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Semicarbazides
• Direct Parent: Semicarbazones
• Alternative Parents: Organic carbonic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Semicarbazone - Carbonic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as semicarbazones. These are organic compounds containing the semicarbazone functional group, with the general structure R2C=NNHC(=O)NH2.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture Sensitive
• Melt Point(°C): 164 °C
• Molecular Weight: 101.110 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 101.059 Da
• Monoisotopic Mass: 101.059 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 88.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1