3-Ethyl-2-methylbenzoxazolium iodide - ≥97% , CAS No.5260-37-7

CAS: 5260-37-7 Cat. No.: E334734 Molecular Weight: 289.11 EC Number: 226-068-3 PubChem CID: 21331

GRADE & PURITY ≥97%

Synonyms

3-ethyl-2-methylbenzo[d]oxazol-3-ium iodide | 3-ethyl-2-methylbenzo[d]oxazol-3-iumiodide | ethyl-2-methyl-benzoxazolium iodide | FT-0635590 | AKOS015889341 | D90528 | E0477 | 2-Methyl-3-ethylbenzoxazolium iodide | DTXSID60884141 | 3-ethyl-2-methyl-1,3-ben

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

3-ethyl-2-methylbenzo[d]oxazol-3-ium iodide | 3-ethyl-2-methylbenzo[d]oxazol-3-iumiodide | ethyl-2-methyl-benzoxazolium iodide | FT-0635590 | AKOS015889341 | D90528 | E0477 | 2-Methyl-3-ethylbenzoxazolium iodide | DTXSID60884141 | 3-ethyl-2-methyl-1, 3-ben

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504753032
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753032
• Canonical Smiles: CC[N+]1=C(OC2=CC=CC=C21)C.[I-]
• IUPAC Name: 3-ethyl-2-methyl-1,3-benzoxazol-3-ium;iodide
• InChIKey: UZWYLWSUBQEUMC-UHFFFAOYSA-M
• INCHI: 1S/C10H12NO.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: CC[N+]1=C(OC2=CC=CC=C21)C.[I-]
• WGK Germany: 3
• RTECS: DM5285000
• PubChem CID: 21331
• Molecular Weight: 289.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organic iodide salt - Organic salt - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, 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

• Solubility: Soluble in water (partly), and methanol (100 mg/ml).
• Sensitivity: light sensitive；moisture sensitive
• Melt Point(°C): 197° C (lit.)(dec.)
• Molecular Weight: 289.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 288.996 Da
• Monoisotopic Mass: 288.996 Da
• Topological Polar Surface Area: 17.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 160.000
• 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: 2

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