Ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate - ≥95% , CAS No.774608-88-7

CAS: 774608-88-7 Cat. No.: E186572 Molecular Weight: 175.57

GRADE & PURITY ≥95%

Synonyms

DTXSID30680899 | Ethyl5-chloro-1H-1,2,4-triazole-3-carboxylate | MFCD11040186 | DS-0408 | 5-chloro-1h-1,2,4-triazole-3-carboxylic acid ethyl ester | SY022424 | Ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate | 1H-1,2,4-Triazole-3-carboxylic acid, 5-chloro-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID30680899 | Ethyl5-chloro-1H-1, 2, 4-triazole-3-carboxylate | MFCD11040186 | DS-0408 | 5-chloro-1h-1, 2, 4-triazole-3-carboxylic acid ethyl ester | SY022424 | Ethyl 5-chloro-1H-1, 2, 4-triazole-3-carboxylate | 1H-1, 2, 4-Triazole-3-carboxylic acid, 5-chloro-

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504771082
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771082
• Canonical Smiles: CCOC(=O)C1=NNC(=N1)Cl
• IUPAC Name: ethyl 5-chloro-1H-1,2,4-triazole-3-carboxylate
• InChIKey: WBHBIABCHFSRAJ-UHFFFAOYSA-N
• INCHI: 1S/C5H6ClN3O2/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)Cl
• Molecular Weight: 175.57
• Reaxy-Rn: 37117220
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37117220&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl chlorides
• Alternative Parents: Triazoles Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl chloride - Azole - 1,2,4-triazole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride 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: 175.570 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 175.015 Da
• Monoisotopic Mass: 175.015 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