Ethyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate - ≥95% , CAS No.1131587-57-9

CAS: 1131587-57-9 Cat. No.: E1035177 Peso molecular: 359.080

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC(=C(C=C1N)C(F)(F)F)I
• IUPAC Name: ethyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
• InChIKey: GHMWRKWXZRXFOY-UHFFFAOYSA-N
• INCHI: 1S/C10H9F3INO2/c1-2-17-9(16)5-3-7(14)6(4-8(5)15)10(11,12)13/h3-4H,2,15H2,1H3
• Peso molecular: 359.080

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives Trifluoromethylbenzenes Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Iodobenzenes Aryl iodides Vinylogous amides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Primary amines Alkyl fluorides Organoiodides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Trifluoromethylbenzene - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organoiodide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Amine - Primary amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 359.080 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 358.963 Da
• Monoisotopic Mass: 358.963 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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