4'-Cyanoacetophenone - ≥97%(GC) , CAS No.1443-80-7

CAS: 1443-80-7 Cat. No.: C153682 Molecular Weight: 145.16 EC Number: 215-885-0

GRADE & PURITY ≥97%(GC)

Synonyms

4-Cyano acetophenone | MFCD00001825 | AE-562/40237167 | Z56820417 | 4-Acetylbenzonitrile, 99% | 4-Cyanophenyl methyl ketone | Paracyanoacetophenone | para-cyanoacetophenone | 4-acetylbenznitrile | Benzonitrile, 4-acetyl- | 4'-Cyanoacetophenonele;Paracyano

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

The relaxation-assisted two-dimensional infrared (RA 2DIR) spectroscopy of 4-acetylbenzonitrile was analyzed
4-Acetylbenzonitrile was used in the synthesis of imidazole derivatives

Specifications

Synonyms

4-Cyano acetophenone | MFCD00001825 | AE-562/40237167 | Z56820417 | 4-Acetylbenzonitrile, 99% | 4-Cyanophenyl methyl ketone | Paracyanoacetophenone | para-cyanoacetophenone | 4-acetylbenznitrile | Benzonitrile, 4-acetyl- | 4'-Cyanoacetophenonele;Paracyano

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504754762
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754762
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)C#N
• IUPAC Name: 4-acetylbenzonitrile
• InChIKey: NLPHXWGWBKZSJC-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)C#N
• WGK Germany: 3
• Molecular Weight: 145.16
• Reaxy-Rn: 1932887
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1932887&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Benzonitriles Aryl alkyl ketones Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform. Insoluble in water.
• Boil Point(°C): 96°C
• Melt Point(°C): 57°C
• Molecular Weight: 145.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 145.053 Da
• Monoisotopic Mass: 145.053 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 193.000
• 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