Acetophenone azine - ≥97% , CAS No.729-43-1

CAS: 729-43-1 Cat. No.: A354604 Molecular Weight: 236.32 EC Number: 211-979-0

GRADE & PURITY ≥97%

Synonyms

MFCD00015011 | PhAc azine | A837678 | Ethanone, 1-phenyl-, azine | AS-10685 | Ethanone,1-phenyl-,2-(1-phenylethylidene)hydrazone | SR-01000631677-1 | Acetophenone, azine | Acetophenone-, azine | 1-phenyl-N-[(E)-1-phenylethylideneamino]ethanimine | Ethanon

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00015011 | PhAc azine | A837678 | Ethanone, 1-phenyl-, azine | AS-10685 | Ethanone, 1-phenyl-, 2-(1-phenylethylidene)hydrazone | SR-01000631677-1 | Acetophenone, azine | Acetophenone-, azine | 1-phenyl-N-[(E)-1-phenylethylideneamino]ethanimine | Ethanon

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488195574
• Canonical Smiles: CC(=NN=C(C)C1=CC=CC=C1)C2=CC=CC=C2
• IUPAC Name: (E)-1-phenyl-N-[(E)-1-phenylethylideneamino]ethanimine
• InChIKey: MOKMQSIJAHPSQX-HBKJEHTGSA-N
• INCHI: 1S/C16H16N2/c1-13(15-9-5-3-6-10-15)17-18-14(2)16-11-7-4-8-12-16/h3-12H,1-2H3/b17-13+,18-14+
• Isomeric SMILES: C/C(=N\N=C(\C1=CC=CC=C1)/C)/C2=CC=CC=C2
• Molecular Weight: 236.32
• Reaxy-Rn: 745624
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=745624&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Hydrazines and derivatives
        • Level5 Azines
          • Level6 Ketazines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Azines
• Direct Parent: Ketazines
• Alternative Parents: Benzene and substituted derivatives Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Ketazine - Benzenoid - Monocyclic benzene moiety - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ketazines. These are azines of ketones containing a moiety with the formula R2C=NN=CR2.
• 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

• Melt Point(°C): 120-124 ℃
• Molecular Weight: 236.310 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 236.131 Da
• Monoisotopic Mass: 236.131 Da
• Topological Polar Surface Area: 24.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1