[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl 4-chlorobutanoate - ≥90% , CAS No.338419-29-7

CAS: 338419-29-7 Cat. No.: C965849 Molecular Weight: 314.17 PubChem CID: 3759691

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2C=C(N=N2)COC(=O)CCCCl)Cl
• IUPAC Name: [1-(4-chlorophenyl)triazol-4-yl]methyl 4-chlorobutanoate
• InChIKey: VUUFPFUMGQHCFU-UHFFFAOYSA-N
• INCHI: 1S/C13H13Cl2N3O2/c14-7-1-2-13(19)20-9-11-8-18(17-16-11)12-5-3-10(15)4-6-12/h3-6,8H,1-2,7,9H2
• Isomeric SMILES: C1=CC(=CC=C1N2C=C(N=N2)COC(=O)CCCCl)Cl
• PubChem CID: 3759691
• Molecular Weight: 314.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,3-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,3-triazoles
• Alternative Parents: Fatty acid esters Chlorobenzenes Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,3-triazole - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Alkyl chloride - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl 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: 314.160 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 313.038 Da
• Monoisotopic Mass: 313.038 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 312.000
• 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