diethyl (3-bromopropyl)phosphonate

• ChemBase ID: 148777
• Molecular Formular: C7H16BrO3P
• Molecular Mass: 259.077901
• Monoisotopic Mass: 258.002043
• SMILES: CCOP(=O)(CCCBr)OCC
• Canonical SMILES: BrCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C7H16BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-7H2,1-2H3
• InChIKey: PEIKTSJIUKYDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3-bromopropyl)phosphonate
• IUPAC Traditional name: diethyl 3-bromopropylphosphonate
• Synonyms: P-(3-Bromopropyl)phosphonic Acid Diethyl Ester; Diethoxy 3-Bromopropylphosphine; Diethyl 3-Bromopropylphosphonate; (3-Bromopropyl)phosphonic acid diethyl ester; NSC 138345; Diethyl(3-bromopropyl)phosphonate; 二乙基(3-溴丙基)膦酸酯

Database IDs

• CAS Number: 1186-10-3
• MDL Number: MFCD00800966
• PubChem SID: 24878577; 162242952
• PubChem CID: 283500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4704295
• LogD (pH = 7.4): 1.4704295
• Log P: 1.4704295
• Molar Refractivity: 52.9558 cm^3
• Polarizability: 21.20976 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Ethyl Acetate; Methanol,
• Apperance: Colourless Liquid
• Boiling Point: 115°C/1mmHg; 94-95 °C/2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.348 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4620(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: (C2H5O)2POCH2CH2CH2Br

DETAILS

Sigma Aldrich - 542032

Packaging
5 mL in glass bottle
Application
Reactant for synthesis of:
• Hybrid assembly composed of titanium dioxide nanoparticles and thin multi-walled carbon nanotubes1
• Organosoluble zirconium phosphonate nanocomposites for asymmetric hydrogenation2
• Cyclic hydroxamic acids via alkylation followed by intramolecular cyclization3
• pH-responsive cyclopolymer4Reactant for:
• Homogenization of zirconium hydroxide phosphonate supported ruthenium catalyst5
• Reactions with sodium imidazolide6