bis(propan-2-yl) phosphonate

• ChemBase ID: 4066
• Molecular Formular: C6H15O3P
• Molecular Mass: 166.155261
• Monoisotopic Mass: 166.07588097
• SMILES: CC(C)OP(=O)OC(C)C
• Canonical SMILES: CC(OP(=O)OC(C)C)C
• InChI: InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
• InChIKey: BLKXLEPPVDUHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) phosphonate
• IUPAC Traditional name: diisopropylphosphono group; @diisopropylphosphono group
• Synonyms: Diisopropyl Phosphonate; Phosphonic Acid Diisopropyl Ester; Phosphorous Acid Diisopropyl Ester; Phosphonic Acid Bis(1-methylethyl) Ester; Diisopropoxyphosphine Oxide; Diisopropyl Hydrogen Phosphite; O,O-Diisopropyl Phosphonate; Diisopropylphosphono Group; DIISOPROPYL PHOSPHITE

Database IDs

• CAS Number: 1809-20-7
• EC Number: 217-317-7
• PubChem SID: 46505786; 160967500
• PubChem CID: 6327350

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5172
• LogD (pH = 7.4): 1.5172
• Log P: 1.5172
• Molar Refractivity: 39.8715 cm^3
• Polarizability: 16.503685 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.93
• LOG S: -1.37
• Solubility (Water): 7.09e+00 g/l

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Liquid
• Boiling Point: 72°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• RTECS: SZ7660000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-36/37/38
• Safety Statements: S:25-26-36/37/39

DETAILS

MP Biomedicals - 05215041

MP Biomedicals Rare Chemical collection

DrugBank - DB04491

Drug information: experimental

Toronto Research Chemicals - D459370

Used as antiwear lubricant additive together with triphenyl thiophosphate on T8 steel/Al2O3 ceramics.

REFERENCES

• Jiang, S., et al.: Wear, 268, 777 (2010)