1-BROMO-4-DIFLUOROMETHYLBENZENE CAS#: 51776-71-7; ChemWhat Code: 31584
Identification
| Product Name | 1-BROMO-4-DIFLUOROMETHYLBENZENE |
| IUPAC Name | 1-bromo-4-(difluoromethyl)benzene |
| Molecular Structure |  |
| CAS Registry Number | 51776-71-7 |
| EINECS Number | No data available |
| MDL Number | MFCD06657964 |
| Beilstein Registry Number | No data available |
| Synonyms | 1-bromo-4-(difluoromethyl)benzene |
| Molecular Formula | C7H5BrF2 |
| Molecular Weight | 207.02 |
| InChI | InChI=1S/C7H5BrF2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,7H |
| InChI Key | HUSPSWKWFREKSS-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(ccc1C(F)F)Br |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN112939750 | Method for asymmetric functionalization of nickel-hydrogen catalytic olefin migration promoted by ligand relay strategy | 2021 |
| TW2021/12749 | PROCESSES FOR FLUORINATION | 2021 |
| JP5696355 | Method of manufacturing arom. defluoromethyl compd. | 2015 |
Physical Data
| Appearance | Colorless transparent liquid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 102 | 37 |
| 74 – 76 | 12 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.5045 | 589 | 20 |
| Density, g·cm-3 | Measurement Temperature, °C | Type (Density) |
| 1.966 | -173.16 | crystallographic |
| 1.24 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Coupling Nuclei | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | 19F | chloroform-d1 | 300 |
| Chemical shifts, Spectrum | 13C | 19F | chloroform-d1 | 75 |
| Chemical shifts, Spectrum | 19F | 1H | chloroform-d1 | 377 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Intensity of IR bands, Bands | Carbon tetrachloride |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electron impact (EI), spectrum |
| high resolution mass spectrometry (HRMS), spectrum |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
| electron impact (EI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium fluoride; formic acid; tetramethylammonium fluoride; N,N`-sulfuryldiimidazole In N,N-dimethyl-formamide at 25℃; for 4h; Reagent/catalyst; Solvent; Inert atmosphere; | 87% |
| With diethylamino-sulfur trifluoride In dichloromethane at 20℃; for 19h; Reflux; | 81% |
| With ethanol; diethylamino-sulfur trifluoride In dichloromethane at 0 – 20℃; for 48h; Inert atmosphere; | 81% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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 | Store at 2-8°C for long time, in container tightly sealed; Protect from light. |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 207.018 |
| logP | 3.423 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1-BROMO-4-DIFLUOROMETHYLBENZENE CAS#: 51776-71-7 Used as the intermediates. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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