Benazolin-ethyl ester - analytical standard, ≥98.5% , CAS No.25059-80-7

CAS: 25059-80-7 Cat. No.: B109914 Molecular Weight: 271.72 EC Number: 246-591-0

GRADE & PURITY Analytical standard, ≥98.5%

Synonyms

Benazolin-ethyl|25059-80-7|Benazolin-ethyl ester|Benazolin ethyl ester|Ethyl 2-(4-chloro-2-oxobenzo[d]thiazol-3(2H)-yl)acetate|Benazolin-ethyl [ISO]|Ethyl 4-chloro-2-oxo-3(2H)-benzothiazoleacetate|3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo-, ethyl est

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benazolin-ethyl | 25059-80-7 | Benazolin-ethyl ester | Benazolin ethyl ester | Ethyl 2-(4-chloro-2-oxobenzo[d]thiazol-3(2H)-yl)acetate | Benazolin-ethyl [ISO] | Ethyl 4-chloro-2-oxo-3(2H)-benzothiazoleacetate | 3(2H)-Benzothiazoleacetic acid, 4-chloro-2-oxo-, ethyl est

Specifications & Purity

analytical standard, ≥98.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98.5%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O
• IUPAC Name: ethyl 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
• InChIKey: WQRCEBAZAUAUQC-UHFFFAOYSA-N
• INCHI: 1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3
• Isomeric SMILES: CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O
• Molecular Weight: 271.72
• Reaxy-Rn: 753659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=753659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Benzothiazoles Benzenoids Aryl chlorides Thiazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - 1,3-benzothiazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 271.720 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.007 Da
• Monoisotopic Mass: 271.007 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 326.000
• 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