diethyl [dibromo(fluoro)methyl]phosphonate

• ChemBase ID: 93196
• Molecular Formular: C5H10Br2FO3P
• Molecular Mass: 327.9112642
• Monoisotopic Mass: 325.87183303
• SMILES: P(=O)(OCC)(OCC)C(Br)(Br)F
• Canonical SMILES: CCOP(=O)(C(Br)(Br)F)OCC
• InChI: InChI=1S/C5H10Br2FO3P/c1-3-10-12(9,11-4-2)5(6,7)8/h3-4H2,1-2H3
• InChIKey: YHSLFRSDIFMOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [dibromo(fluoro)methyl]phosphonate
• IUPAC Traditional name: diethyl dibromo(fluoro)methylphosphonate
• Synonyms: Diethyl [dibromo(fluoro)methyl]phosphonate 98%; Diethyl (dibromofluoromethyl)phosphonate; (二溴氟甲基)膦酸二乙酯

Database IDs

• CAS Number: 65094-25-9
• MDL Number: MFCD00274298
• PubChem SID: 162079881
• PubChem CID: 2736883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9792795
• LogD (pH = 7.4): 2.9792795
• Log P: 2.9792795
• Molar Refractivity: 51.3768 cm^3
• Polarizability: 20.783274 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 212 °C(lit.); 212°C
• Flash Point: 103 °C; 103°C; 217.4 °F
• Density: 1.756; 1.756 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Br2CFP(O)(OC2H5)2

DETAILS

Sigma Aldrich - 454702

Application
Used to prepare monofluoro-1,2 and difluoro methylenephosphonates2 as phosphate mimics in bioorganic chemistry.