tetrabutylazanium; tetrachloro-λ3-iodanuide

• ChemBase ID: 301862
• Molecular Formular: C16H36Cl4IN
• Molecular Mass: 511.18021
• Monoisotopic Mass: 509.06465888
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.Cl[I-](Cl)(Cl)Cl
• Canonical SMILES: Cl[I-](Cl)(Cl)Cl.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.Cl4I/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;/q+1;-1
• InChIKey: HBZJAVINJZUOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium; tetrachloro-λ^3-iodanuide
• IUPAC Traditional name: tetrabutylammonium; tetrachloro-λ^3-iodanuide
• Synonyms: Tetra-n-butylammonium iodotetrachloride; 四正丁基碘代四氯化铵

Database IDs

• CAS Number: 15625-59-9
• MDL Number: MFCD00051851

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135-139°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%

REFERENCES

• Reagent for the stereoselective trans-addition of chlorine to alkenes: J. Org. Chem., 25, 20 (1960). Chlorinates uridine and cytidine derivatives in high yield: Biochemistry, 11, 3172 (1972).