Ethyl 2-(bromomethyl)thiazole-4-carboxylate - ≥95% , CAS No.78502-71-3

CAS: 78502-71-3 Cat. No.: E195059 Molecular Weight: 250.11 EC Number: 867-967-6

GRADE & PURITY ≥95%

Synonyms

2-BROMOMETHYL-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER | ETHYL2-(BROMOMETHYL)THIAZOLE-4-CARBOXYLATE | C16377 | MFCD09953587 | 2-Bromomethyl-4-thiazolecarboxylic acid, ethyl ester | ETHYL 2-(BROMOMETHYL)THIAZOLE-4-CARBOXYLATE | ethyl 2-bromomethylthiazole-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-BROMOMETHYL-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER | ETHYL2-(BROMOMETHYL)THIAZOLE-4-CARBOXYLATE | C16377 | MFCD09953587 | 2-Bromomethyl-4-thiazolecarboxylic acid, ethyl ester | ETHYL 2-(BROMOMETHYL)THIAZOLE-4-CARBOXYLATE | ethyl 2-bromomethylthiazole-4-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CSC(=N1)CBr
• IUPAC Name: ethyl 2-(bromomethyl)-1,3-thiazole-4-carboxylate
• InChIKey: LHVYKGHESZRJJO-UHFFFAOYSA-N
• INCHI: 1S/C7H8BrNO2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CSC(=N1)CBr
• Molecular Weight: 250.11
• Reaxy-Rn: 4980607
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4980607&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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: 250.120 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 248.946 Da
• Monoisotopic Mass: 248.946 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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