Ethyl 5-chloro-2-methylamino-benzoate - ≥98% , CAS No.172896-37-6

CAS: 172896-37-6 Cat. No.: E358452 Peso molecular: 213.661

GRADE & PURITY ≥98%

Synonyms

Ethyl 5-chloro-2-(methylamino)benzoate | Ethyl5-chloro-2-(methylamino)benzoate | Ethyl 5-chloro-2-methylamino-benzoate | 5-chloro-2-methylaminobenzoic acid ethyl ester | 5-Chloro-2-methylamino-benzoic acid ethyl ester | DTXSID00453037 | SB76887 | SCHEMBL8

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl 5-chloro-2-(methylamino)benzoate | Ethyl5-chloro-2-(methylamino)benzoate | Ethyl 5-chloro-2-methylamino-benzoate | 5-chloro-2-methylaminobenzoic acid ethyl ester | 5-Chloro-2-methylamino-benzoic acid ethyl ester | DTXSID00453037 | SB76887 | SCHEMBL8

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(C=CC(=C1)Cl)NC
• IUPAC Name: ethyl 5-chloro-2-(methylamino)benzoate
• InChIKey: BBMDKTYFSSAUCI-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO2/c1-3-14-10(13)8-6-7(11)4-5-9(8)12-2/h4-6,12H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=C(C=CC(=C1)Cl)NC
• Peso molecular: 213.661
• Reaxy-Rn: 9325166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9325166&ln=

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 3-halobenzoic acids and derivatives Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Vinylogous amides Carboxylic acid esters Amino acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Carboxylic acid derivative - Organohalogen compound - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - 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: 213.660 g/mol
• XLogP3: 3.300
• 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: 38.300 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