Malonaldehyde Dianilide Hydrochloride - ≥98% , CAS No.28140-60-5

CAS: 28140-60-5 Cat. No.: M404634 Molecular Weight: 258.75 EC Number: 248-862-9

GRADE & PURITY ≥98%

Synonyms

3-Anilinoacraldehyde anil hydrochloride | Benzenamine, N-(3-(phenylamino)-2-propen-1-ylidene)-, hydrochloride (1:?) | A853426 | Benzenamine,N-[3-(phenylamino)-2-propen-1-ylidene]-,hydrochloride(1:?) | 3-Anilinoacraldehyde anil hydrochloride salt | Z174196

Storage

Argon charged,Room temperature

Specifications

Synonyms

3-Anilinoacraldehyde anil hydrochloride | Benzenamine, N-(3-(phenylamino)-2-propen-1-ylidene)-, hydrochloride (1:?) | A853426 | Benzenamine, N-[3-(phenylamino)-2-propen-1-ylidene]-, hydrochloride(1:?) | 3-Anilinoacraldehyde anil hydrochloride salt | Z174196

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195609
• Canonical Smiles: C1=CC=C(C=C1)NC=CC=NC2=CC=CC=C2.Cl
• IUPAC Name: N-[(E)-3-phenyliminoprop-1-enyl]aniline;hydrochloride
• InChIKey: PBKBURVPAHHUIK-AVUWLFEKSA-N
• INCHI: 1S/C15H14N2.ClH/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15;/h1-13,16H;1H/b12-7+,17-13?
• Isomeric SMILES: C1=CC=C(C=C1)N/C=C/C=NC2=CC=CC=C2.Cl
• RTECS: CY1201950
• Alternate CAS: 50328-50-2
• Molecular Weight: 258.75
• Reaxy-Rn: 3915642
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3915642&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Shiff bases Propargyl-type 1,3-dipolar organic compounds Enamines Allylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Shiff base - Allylamine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Enamine - Aldimine - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Imine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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
• Molecular Weight: 258.740 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 258.092 Da
• Monoisotopic Mass: 258.092 Da
• Topological Polar Surface Area: 24.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 246.000
• 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: 2

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