bis(propan-2-yl) (bromomethyl)phosphonate

• ChemBase ID: 302362
• Molecular Formular: C7H16BrO3P
• Molecular Mass: 259.077901
• Monoisotopic Mass: 258.002043
• SMILES: CC(C)OP(=O)(CBr)OC(C)C
• Canonical SMILES: BrCP(=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C7H16BrO3P/c1-6(2)10-12(9,5-8)11-7(3)4/h6-7H,5H2,1-4H3
• InChIKey: JNONGIUWXHOEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) (bromomethyl)phosphonate
• IUPAC Traditional name: diisopropyl bromomethylphosphonate
• Synonyms: Diisopropyl bromomethylphosphonate; 溴甲基膦酸二异丙酯

Database IDs

• CAS Number: 98432-80-5
• MDL Number: MFCD00236036
• Beilstein Number: 4740388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.471044
• LogD (pH = 7.4): 2.471044
• Log P: 2.471044
• Molar Refractivity: 52.1719 cm^3
• Polarizability: 21.21686 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/1mm
• Refractive Index: 1.4495

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%

REFERENCES

• For collected organophosphorus intermediates, see Appendix 1.