N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide - ≥98% , CAS No.90357-51-0

CAS: 90357-51-0 Cat. No.: N405542 Molecular Weight: 270.21 EC Number: 618-536-4

GRADE & PURITY ≥98%

Synonyms

SCHEMBL202481 | SY033473 | N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-oxirane-2-carboxamide | N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide | AKOS015900542 | Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxirane carboxamide | N-[4-

Storage

Argon charged,Room temperature

Specifications

Synonyms

SCHEMBL202481 | SY033473 | N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-oxirane-2-carboxamide | N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide | AKOS015900542 | Cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxirane carboxamide | N-[4-

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196551
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196551
• Canonical Smiles: CC1(CO1)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
• InChIKey: UQUQTWDUTIAAAY-UHFFFAOYSA-N
• INCHI: 1S/C12H9F3N2O2/c1-11(6-19-11)10(18)17-8-3-2-7(5-16)9(4-8)12(13,14)15/h2-4H,6H2,1H3,(H,17,18)
• Isomeric SMILES: CC1(CO1)C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F
• Molecular Weight: 270.21
• Reaxy-Rn: 7097248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7097248&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 Oxirane carboxylic acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Nitriles Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Anilide - Benzonitrile - N-arylamide - Oxirane carboxylic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Oxacycle - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic 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

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 153 °C
• Molecular Weight: 270.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 270.062 Da
• Monoisotopic Mass: 270.062 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 428.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1