Tert-butyl 5-amino-2-chlorobenzoate - ≥95% , CAS No.1179133-92-6

CAS: 1179133-92-6 Cat. No.: T999137 Peso molecular: 227.690 Número EC: 183-145-3

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: CC(C)(C)OC(=O)C1=C(C=CC(=C1)N)Cl
• IUPAC Name: tert-butyl 5-amino-2-chlorobenzoate
• InChIKey: MBQLNHTZIFBBQK-UHFFFAOYSA-N
• INCHI: 1S/C11H14ClNO2/c1-11(2,3)15-10(14)8-6-7(13)4-5-9(8)12/h4-6H,13H2,1-3H3
• Peso molecular: 227.690

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: Aminobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Chlorobenzenes Aryl chlorides Vinylogous halides Carboxylic acid esters Amino acids and derivatives Primary amines Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - 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: 227.690 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.071 Da
• Monoisotopic Mass: 227.071 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 237.000
• 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