Bis(4-fluorophenyl)-methanone CAS#: 345-92-6; 凯望编码 (ChemWhat Code): 63028
Identification
| 英文名 | Bis(4-fluorophenyl)-methanone |
| IUPAC Name | bis(4-fluorophenyl)methanone |
| 分子结构 |  |
| CAS编号 | 345-92-6 |
| EINECS Number | 206-466-3 |
| MDL Number | MFCD00000353 |
| Beilstein Registry Number | 105692 |
| 别名 | 4,4′-Difluorobenzophenonep,p’-difluorobenzophenonebis(4-fluorophenyl)methanone4,4’-difluorobenzophenone4,4′-difluorobenzophenoneDFBP |
| 分子式 | C13H8F2O |
| 分子量 | 218.202 |
| InChI | InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H |
| InChI Key | LSQARZALBDFYQZ-UHFFFAOYSA-N |
| Canonical SMILES | O=C(c1ccc(F)cc1)c1ccc(F)cc1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN119350141 | Method for green synthesis of aromatic ketone and biphenyl based on quartz sand solid phase system | 2025 |
| CN120058445 | Method for generating aryl phenol compound by hydroxylation of aryl fluorine compound through uranium photocatalysis and application of aryl phenol compound | 2025 |
Physical Data
| Appearance | White Crystalline Powder |
| Solubility | It is soluble in water as well as soluble in alcohol, benzene. |
| Flash Point | 88 ºC |
| Refractive index | 1.5560 (estimate) |
| Sensitivity | Air Sensitive & Hygroscopic |
| Melting Point, °C |
| 107.8 – 108.8 |
| 104 – 105 |
| 62 – 63 |
| 104.1 – 105.5 |
| 107 – 109 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 130 – 140 | 9.0009 |
| 170 – 172 | 10 |
| Density, g·cm-3 | Type (Density) |
| 1.39 | crystallographic |
| Chromatographic data |
| TLC (Thin layer chromatography) |
| HPLC (High performance liquid chromatography) |
| UPLC (Ultra performance liquid chromatography) |
| GC (Gas chromatography) |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
| Chemical shifts, Spectrum | 19F | chloroform-d1 | 471 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | potassium bromide |
| Spectrum | CCl4 |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), IT (ion trap), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| gas chromatography mass spectrometry (GCMS), spectrum |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Spectrum | dichloromethane |
| Spectrum | tetrahydrofuran |
| Absorption maxima |
| Description (ESR Spectroscopy) | Comment (ESR Spectroscopy) |
| Spectrum | Solvent(s): further solvent(s) |
| CIDEP (chemically induced dynamic electron polarization) | |
| ESR-hyperfine coupling constants |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium phosphate; palladium diacetate at 20℃; for 3h; | 90% |
| With iron(III) chloride; potassium acetate; sodium hydrogencarbonate; iron(II) chloride at 100℃; under 760.051 Torr; for 6h; Suzuki Coupling; Schlenk technique; | 85% |
| With palladium diacetate; sodium carbonate In water at 100℃; under 760.051 Torr; for 8h; Suzuki Coupling; Sealed tube; Autoclave; Green chemistry; | 84% |
| With potassium phosphate; nickel dichloride; Trimethylacetic acid at 80℃; under 760.051 Torr; for 24h; | 75% |
Safety and Hazards
| Pictogram(s) |   |
| Signal | Warning |
| GHS Hazard Statements | H302 (73.4%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (78.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (78.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (77.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H411 (73.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 218.203 |
| logP | 3.898 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 17.07 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Monomer for High-Performance Engineering Plastics DFBP is a key monomer in the synthesis of polyaryletherketones (PAEKs) such as PEEK (polyether ether ketone) and PEKK (polyether ketone ketone). The introduction of fluorine atoms improves polymer solubility, crystallinity, thermal resistance, and mechanical properties. Widely used in aerospace, electronics, automotive, and medical devices. 2. Specialty Coatings and Films As a fluorine-containing monomer, it provides heat resistance, chemical resistance, and low friction. Applied in protective coatings, electronic encapsulation materials, and anti-corrosion films. 3. Pharmaceutical and Fine Chemical Intermediate The difluoro-substituted benzophenone structure serves as an intermediate in drug synthesis, improving lipophilicity and metabolic stability. Used in the development of certain fluorinated pharmaceuticals and agrochemicals. 4. Optical and Electronic Materials The fluorinated aromatic ketone structure offers excellent optical transparency and stability. Applied in optical films, photoresists, and liquid-crystal polymers, as well as other advanced electronic materials. |
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