N-[4-Cyano-3-(trifluoromethyl)phenyl]methacrylamide - ≥98%(GC) , CAS No.90357-53-2

CAS: 90357-53-2 Cat. No.: N159437 Molecular Weight: 254.21 EC Number: 427-880-2

GRADE & PURITY ≥98%(GC)

Synonyms

AM20041371 | EC 427-880-2 | MFCD03411609 | AKOS015900543 | N-methacryloyl-4-cyano-3-trifluoromethylaniline | N-(4-Cyano-3-trifluoromethyl-phenyl)-2-methyl-acrylamide | 2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl | 2-Propenamide, N-[4-cya

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AM20041371 | EC 427-880-2 | MFCD03411609 | AKOS015900543 | N-methacryloyl-4-cyano-3-trifluoromethylaniline | N-(4-Cyano-3-trifluoromethyl-phenyl)-2-methyl-acrylamide | 2-Propenamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl | 2-Propenamide, N-[4-cya

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488197226
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197226
• Canonical Smiles: CC(=C)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
• InChIKey: HHWDZLSGDDXUSM-UHFFFAOYSA-N
• INCHI: 1S/C12H9F3N2O/c1-7(2)11(18)17-9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5H,1H2,2H3,(H,17,18)
• Isomeric SMILES: CC(=C)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F
• Molecular Weight: 254.21
• Reaxy-Rn: 7095859
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7095859&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Anilides N-arylamides Benzonitriles Secondary carboxylic acid amides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Anilide - Benzonitrile - N-arylamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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): 143 °C
• Molecular Weight: 254.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 254.067 Da
• Monoisotopic Mass: 254.067 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 394.000
• 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

References

1. Lu Liu, Haiyan Liu, Hongyuan Yan, Huaizhong Guo, Ligai Bai.  (2023)  Separation and purification of glycosides from medicinal plants based on strong polar separation medium with online closed-loop mode.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:37295190] [10.1016/j.jpba.2023.115508]

2. Lu Liu, Sinan Lu, Haiyan Liu, Ligai Bai.  (2022)  A simple and efficient method for the extraction and purification of tuberostemonine from Stemonae Radix using an amide group-based monolithic cartridge.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2022.121843]