benzoic acid tetrabutylazanium benzoate

• ChemBase ID: 178256
• Molecular Formular: C30H47NO4
• Molecular Mass: 485.69848
• Monoisotopic Mass: 485.35050899
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)c1ccccc1.OC(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1.[O-]C(=O)c1ccccc1.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C16H36N.2C7H6O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6/h5-16H2,1-4H3;2*1-5H,(H,8,9)/q+1;;/p-1
• InChIKey: YZLNBROSTQFHOC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoic acid tetrabutylazanium benzoate
• IUPAC Traditional name: benzoic acid tetrabutylammonium benzoate
• Synonyms: N,N,N-Tributyl-1-butanaminium Bibenzoate; Bioxyanion; Tetrabutylammonium bibenzoate

Database IDs

• CAS Number: 116263-39-9
• PubChem SID: 164234166
• PubChem CID: 11081419

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: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T291230

A useful nucleophile, capable of catalyzing the silylketene acetal-initiated group transfer polymerization of alkylacrylate monomers.

REFERENCES

• Brueck, A. et al.: Organ. Lett. 2, 2007 (2000)
• Puranik, V. et al.: J. Chem. Soc. 8, 1517 (1993).