Ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate - ≥98% , CAS No.774608-89-8

CAS: 774608-89-8 Cat. No.: E186573 Molecular Weight: 220.02 EC Number: 830-602-6

GRADE & PURITY ≥98%

Synonyms

SY022394 | 5-BROMO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER | Ethyl 3-bromo-1H-1,2,4-triazole-5-carboxylate | FT-0647887 | Ethyl 5-Bromo-1,2,4-triazole-3-carboxylate | Ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate | SCHEMBL4233387 | MFCD11040185 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SY022394 | 5-BROMO-1H-1, 2, 4-TRIAZOLE-3-CARBOXYLIC ACID ETHYL ESTER | Ethyl 3-bromo-1H-1, 2, 4-triazole-5-carboxylate | FT-0647887 | Ethyl 5-Bromo-1, 2, 4-triazole-3-carboxylate | Ethyl 5-bromo-1H-1, 2, 4-triazole-3-carboxylate | SCHEMBL4233387 | MFCD11040185 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NNC(=N1)Br
• IUPAC Name: ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
• InChIKey: IKUFDPUSUXPOAC-UHFFFAOYSA-N
• INCHI: 1S/C5H6BrN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
• Isomeric SMILES: CCOC(=O)C1=NNC(=N1)Br
• Molecular Weight: 220.02
• Reaxy-Rn: 60280069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=60280069&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl bromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Triazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Azole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide functional group.
• 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: 220.020 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 218.964 Da
• Monoisotopic Mass: 218.964 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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