(4-Amino-3-chloro-phenyl)-acetic acid ethyl ester - ≥98% , CAS No.25814-07-7

CAS: 25814-07-7 Cat. No.: A1329716 Peso molecular: 213.66

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC1=CC(=C(C=C1)N)Cl
• IUPAC Name: ethyl 2-(4-amino-3-chlorophenyl)acetate
• InChIKey: NHGYQADUGSHIGS-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO2/c1-2-14-10(13)6-7-3-4-9(12)8(11)5-7/h3-5H,2,6,12H2,1H3
• Peso molecular: 213.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Chlorobenzenes Aryl chlorides Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 213.660 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 213.056 Da
• Monoisotopic Mass: 213.056 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 199.000
• 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