bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl](bromo)methyl}phosphonate

• ChemBase ID: 178439
• Molecular Formular: C13H29BrO6P2
• Molecular Mass: 423.217282
• Monoisotopic Mass: 422.06227391
• SMILES: O(P(=O)(C(P(=O)(OC(C)C)OC(C)C)Br)OC(C)C)C(C)C
• Canonical SMILES: BrC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C13H29BrO6P2/c1-9(2)17-21(15,18-10(3)4)13(14)22(16,19-11(5)6)20-12(7)8/h9-13H,1-8H3
• InChIKey: QSHQHSDNPIIUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl](bromo)methyl}phosphonate
• IUPAC Traditional name: diisopropyl bromo(diisopropoxyphosphoryl)methylphosphonate
• Synonyms: (Bromomethylene)bis-phosphonic Acid Tetrakis(1-methylethyl) Ester; Tetraisopropyl Monobromomethylenebisphosphonate; Tetraisopropyl Bromomethanediphosphonate

Database IDs

• CAS Number: 10596-20-0
• PubChem SID: 164234349
• PubChem CID: 13479865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7271705
• LogD (pH = 7.4): 4.7271705
• Log P: 4.7271705
• Molar Refractivity: 90.3562 cm^3
• Polarizability: 36.995167 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Brown Oil

DETAILS

Toronto Research Chemicals - T296190

An detergent additive.

REFERENCES

• Pang, L., et al.: J. Phys. Chem., 97, 6761 (1993)