Ethyl 2-(2-nitro-4-trifluoromethylphenylamino)acetate - ≥96% , CAS No.735-40-0

CAS: 735-40-0 Cat. No.: E186320 Peso molecular: 292.2

GRADE & PURITY ≥96%

Synonyms

Ethyl {[2-nitro-4-(trifluoromethyl)phenyl]amino}acetate | Ethyl N-[2-nitro-4-(trifluoromethyl)phenyl]glycinate | MFCD00239175 | ethyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate | DTXSID90611508 | AKOS003599259 | ETHYL 2-(2-NITRO-4-TRIFLUOROMETHYLPHENYL

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl {[2-nitro-4-(trifluoromethyl)phenyl]amino}acetate | Ethyl N-[2-nitro-4-(trifluoromethyl)phenyl]glycinate | MFCD00239175 | ethyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate | DTXSID90611508 | AKOS003599259 | ETHYL 2-(2-NITRO-4-TRIFLUOROMETHYLPHENYL

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: ethyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
• InChIKey: IPKGNONFSPKCGM-UHFFFAOYSA-N
• INCHI: 1S/C11H11F3N2O4/c1-2-20-10(17)6-15-8-4-3-7(11(12,13)14)5-9(8)16(18)19/h3-5,15H,2,6H2,1H3
• Isómeros SMILES: CCOC(=O)CNC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• Peso molecular: 292.2
• Reaxy-Rn: 2671130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2671130&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Nitroaromatic compounds Secondary alkylarylamines Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Hydrocarbon derivatives Organofluorides Carbonyl compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Secondary amine - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Alkyl halide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organopnictogen compound - Carbonyl group - Organic salt - Organic nitrogen compound - Organic zwitterion - Amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Propiedades químicas y físicas

• Peso molecular: 292.210 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 292.067 Da
• Monoisotopic Mass: 292.067 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 357.000
• 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