N-tert-Butyl-5-methylisoxazolium Perchlorate - ≥98%(HPLC)(N) , CAS No.10513-45-8

CAS: 10513-45-8 Cat. No.: N159241 Molecular Weight: 239.65 EC Number: 234-048-0 PubChem CID: 151520

GRADE & PURITY ≥98%(HPLC)(N)

Synonyms

EINECS 234-048-0 | 2-tert-butyl-5-methylisoxazol-2-ium perchlorate | N,t-butyl-5-methyl isoxazolium perchlorate | T70042 | AKOS015843750 | NSC 86127 | 2-(tert-Butyl)-5-methylisoxazol-2-ium perchlorate | DTXSID90146981 | MFCD00011960 | MPSXGPCFLAGJOM-UHFFF

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 234-048-0 | 2-tert-butyl-5-methylisoxazol-2-ium perchlorate | N, t-butyl-5-methyl isoxazolium perchlorate | T70042 | AKOS015843750 | NSC 86127 | 2-(tert-Butyl)-5-methylisoxazol-2-ium perchlorate | DTXSID90146981 | MFCD00011960 | MPSXGPCFLAGJOM-UHFFF

Specifications & Purity

≥98%(HPLC)(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(N)

Names and Identifiers

• Canonical Smiles: CC1=CC=[N+](O1)C(C)(C)C.[O-]Cl(=O)(=O)=O
• IUPAC Name: 2-tert-butyl-5-methyl-1,2-oxazol-2-ium;perchlorate
• InChIKey: MPSXGPCFLAGJOM-UHFFFAOYSA-M
• INCHI: 1S/C8H14NO.ClHO4/c1-7-5-6-9(10-7)8(2,3)4;2-1(3,4)5/h5-6H,1-4H3;(H,2,3,4,5)/q+1;/p-1
• Isomeric SMILES: CC1=CC=[N+](O1)C(C)(C)C.[O-]Cl(=O)(=O)=O
• PubChem CID: 151520
• UN Number: 1479
• Packing Group: III
• Molecular Weight: 239.65
• Reaxy-Rn: 5202574

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic perchlorates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic perchlorates
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic perchlorates
• Alternative Parents: Organic perchlorate salts Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Organic perchlorate - Organic perchlorate salt - Azole - Isoxazole - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organic perchlorates. These are organic compounds containing the perchlorate oxoanion, with the formula [ClO4]-.
• 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

• Melt Point(°C): 119 °C
• Molecular Weight: 239.650 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 239.056 Da
• Monoisotopic Mass: 239.056 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 213.000
• 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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