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

CAS: 172896-37-6 Cat. No.: E358452 Molecular Weight: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)C1=C(C=CC(=C1)Cl)NC
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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