5-(Chloromethyl)-3-methyl-1,2,4-oxadiazole - ≥97% , CAS No.1192-81-0

CAS: 1192-81-0 Cat. No.: D302540 Molecular Weight: 132.55 EC Number: 815-255-0

GRADE & PURITY ≥97%

Synonyms

5-(chloromethyl)-3-methyl-1,2,4-oxadiazole|1192-81-0|1,2,4-OXADIAZOLE, 5-(CHLOROMETHYL)-3-METHYL-|MFCD08445357|5-chloromethyl-3-methyl-[1,2,4]oxadiazole|SCHEMBL253675|DTXSID00509548|FYDQQEVRVKAASZ-UHFFFAOYSA-N|BBL031009|STK786349|AKOS000263764|AB45279|BS-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-(chloromethyl)-3-methyl-1, 2, 4-oxadiazole | 1192-81-0 | 1, 2, 4-OXADIAZOLE, 5-(CHLOROMETHYL)-3-METHYL- | MFCD08445357 | 5-chloromethyl-3-methyl-[1, 2, 4]oxadiazole | SCHEMBL253675 | DTXSID00509548 | FYDQQEVRVKAASZ-UHFFFAOYSA-N | BBL031009 | STK786349 | AKOS000263764 | AB45279 | BS-

Specifications & Purity

≥97%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767230
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767230
• Canonical Smiles: CC1=NOC(=N1)CCl
• IUPAC Name: 5-(chloromethyl)-3-methyl-1,2,4-oxadiazole
• InChIKey: FYDQQEVRVKAASZ-UHFFFAOYSA-N
• INCHI: 1S/C4H5ClN2O/c1-3-6-4(2-5)8-7-3/h2H2,1H3
• Isomeric SMILES: CC1=NOC(=N1)CCl
• UN Number: 3265
• Packing Group: II
• Molecular Weight: 132.55
• Reaxy-Rn: 1072048
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072048&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-oxadiazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-oxadiazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 2, and 4, respectively.
• 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: 132.550 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 132.009 Da
• Monoisotopic Mass: 132.009 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 80.400
• 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