benzyltrimethylazanium iodochlorane chloride

• ChemBase ID: 161916
• Molecular Formular: C10H16Cl2IN
• Molecular Mass: 348.05121
• Monoisotopic Mass: 346.97045288
• SMILES: c1cccc(c1)C[N+](C)(C)C.ICl.[Cl-]
• Canonical SMILES: C[N+](Cc1ccccc1)(C)C.ICl.[Cl-]
• InChI: InChI=1S/C10H16N.ClI.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;1-2;/h4-8H,9H2,1-3H3;;1H/q+1;;/p-1
• InChIKey: FVZBTUWCBYLDJQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltrimethylazanium iodochlorane chloride
• IUPAC Traditional name: benzyltrimethylazanium iodine monochloride chloride
• Synonyms: N,N,N-Trimethylbenzenemethanaminium Dichloroiodate; Benzyltrimethylammonium Dichloroiodate

Database IDs

• CAS Number: 114971-52-7
• PubChem SID: 162256051
• PubChem CID: 11302462

CALCULATED PROPERTIES

• Acid pKa: 18.822325
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.247694
• LogD (pH = 7.4): -2.247694
• Log P: -2.247694
• Molar Refractivity: 60.5143 cm^3
• Polarizability: 19.203337 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B316140

Benzyltrimethylammonium dichloroiodate is used in the mechanism of oxidation.

REFERENCES

• Srinivasan, N., et al.: Tetrahedron, 30, 419 (1974)
• Sankhla, R., et al.: J. Chem. Res., 0465 (1974)