3-(chloromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one - ≥97% , CAS No.1338226-21-3

CAS: 1338226-21-3 Cat. No.: C173413 Peso molecular: 147.56 Número EC: 800-354-3

GRADE & PURITY ≥97%

Synonyms

1338226-21-3 | 5-(Chloromethyl)-2,4-dihydro-4-methyl | DTXSID801185091 | 3-(chloromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one | AKOS024463581 | 5-(chloromethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one | 3-(chloromethyl)-4-methyl-1H-1,2,4-triaz

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

1338226-21-3 | 5-(Chloromethyl)-2, 4-dihydro-4-methyl | DTXSID801185091 | 3-(chloromethyl)-4-methyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-one | AKOS024463581 | 5-(chloromethyl)-4-methyl-2, 4-dihydro-3H-1, 2, 4-triazol-3-one | 3-(chloromethyl)-4-methyl-1H-1, 2, 4-triaz

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488201924
• Sonrisas canónicas: CN1C(=NNC1=O)CCl
• IUPAC Name: 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one
• InChIKey: FFJXSRWDORQRPQ-UHFFFAOYSA-N
• INCHI: 1S/C4H6ClN3O/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)
• Isómeros SMILES: CN1C(=NNC1=O)CCl
• Peso molecular: 147.56
• Reaxy-Rn: 21889077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21889077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• 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

Propiedades químicas y físicas

• Peso molecular: 147.560 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.02 Da
• Monoisotopic Mass: 147.02 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 9
• 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