4-(Chloromethyl)-1,3-oxazole - ≥96% , CAS No.767628-89-7

CAS: 767628-89-7 Cat. No.: C1072559 Molecular Weight: 117.54 EC Number: 849-759-7 PubChem CID: 21698161

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=C(N=CO1)CCl
• IUPAC Name: 4-(chloromethyl)-1,3-oxazole
• InChIKey: VUCSUGAHPSQTLD-UHFFFAOYSA-N
• INCHI: 1S/C4H4ClNO/c5-1-4-2-7-3-6-4/h2-3H,1H2
• Isomeric SMILES: C1=C(N=CO1)CCl
• PubChem CID: 21698161
• Molecular Weight: 117.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Oxazole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen 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 oxazoles. These are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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: 117.530 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 116.998 Da
• Monoisotopic Mass: 116.998 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 59.700
• 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