1-Bromo-3,5-dichlorobenzene CAS#: 19752-55-7; 凯望编码 (ChemWhat Code): 31848
Identification
| 英文名 | 1-Bromo-3,5-dichlorobenzene |
| IUPAC Name | 1-bromo-3,5-dichlorobenzene |
| 分子结构 |  |
| CAS编号 | 19752-55-7 |
| EINECS Number | 243-270-7 |
| MDL Number | MFCD00000584 |
| 别名 | 1-BROMO-3,5-DICHLOROBENZENE 19752-55-7 3,5-Dichlorobromobenzene Benzene, 1-bromo-3,5-dichloro- 1-bromo-3,5-dichloro-benzene MFCD00000584 benzene, 1-bromo-3,5-dichloro Maybridge1_000881 3,5-Dichloro bromobenzene 3,5-dichloro-1-bromobenzene EINECS 243-270-7 l-Brom-3,5-dichlorbenzol 3,5-dichloro bromo benzene SCHEMBL114694 (3,5-Dichlorophenyl) bromide DTXSID1066524 HMS544A01 STR07058 BTB 03107 CCG-50789 1-Bromo-3,5-dichlorobenzene, 98% AKOS009156912 AC-7762 CS-W013037 SY006090 AM20060125 B2223 FT-0607474 EN300-42477 SR-01000640136-1 W-107679 BENZYL4,6-O-BENZYLIDENE-ALPHA-D-GALACTOPYRANOSIDE F0001-0702 Z425865630 InChI=1/C6H3BrCl2/c7-4-1-5(8)3-6(9)2-4/h1-3 |
| 分子式 | C6H3BrCl2 |
| 分子量 | 225.89 |
| InChI | InChI=1S/C6H3BrCl2/c7-4-1-5(8)3-6(9)2-4/h1-3H |
| InChI Key | DZHFFMWJXJBBRG-UHFFFAOYSA-N |
| Isomeric SMILES | C1=C(C=C(C=C1Cl)Br)Cl |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN115850021 | Preparation method of polychlorinated biphenyl standard substance | 2023 |
| CN116425623 | Method for synthesizing 3,5-dichloro-4-methylbenzoic acid by one-pot method | 2023 |
| WO2022/61917 | SYNTHESIS METHOD FOR 3′,5′-DICHLORO-2,2,2-TRIFLUOROACETOPHENONE | 2022 |
| CN112028752 | Synthesis method of 3′, 5′-dichloro-2, 2, 2-trifluoroacetophenone | 2020 |
Physical Data
| Appearance | White to light yellow crystalline powder |
| Moisture | ≤0.2% |
| Melting Point, °C | Solvent (Melting Point) |
| 76 – 76.5 | ethanol |
| 74 | ethanol |
| 77.5 | |
| 82 – 84 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 227 | 756 |
| 232 | 757 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 100 | |
| Chemical shifts | 1H | CDCl3 | ||
| Chemical shifts | 35Cl | -196.2 |
| Description (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | 3120 – 428 cm**(-1) |
| IR |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Absorption maxima | H2O, H2SO4 | Ratio of solvents: 66percent | 258 | 5740 |
| Absorption maxima | H2O, NaOH | Ratio of solvents: 0.1N | 232, 290 | 8600, 3120 |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 1-Bromo-3,5-dichlorobenzene CAS 19752-55-7
| Conditions | Yield |
| With potassium carbonate; palladium diacetate; tris-(o-tolyl)phosphine In ethanol; water; toluene at 80℃; for 7h; Suzuki-Miyaura reaction; Inert atmosphere; | 99% |
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; Experimental Procedure 9-Phenyl-9H-carbazol-3-yl)boronic acid (1 equiv), 1-bromo-3,5-dichlorobenzene (1 equiv), Pd(PPh3)4 (0.05 equiv) and K2CO3 ( 3 eq) was dissolved in a 2:1 mixed solution of water and THF, and stirred at 80°C for 12 hours.After cooling and washing three times with ethyl acetate and water, the organic layer was separated therefrom,and dried over MgSO4 and under reduced pressure.The obtained product was purified by column chromatography using dichloromethane (MC) and n-hexane,to obtain intermediate 2-1.(yield: 81%) | 80% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | 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] |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 | Store at room temperature for long time; sealed and keep away from light. |
| Storage | Store at room temperature for long time; sealed and keep away from light. |
| Shelf Life | 2 years |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 225.9 |
| logP | 4.064 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Bioactivity |
| In vitro: Efficacy |
| Quantitative Results |
| Toxicity/Safety Pharmacology |
| Quantitative Results |
| Use Pattern |
| 1-Bromo-3,5-dichlorobenzene CAS#: 19752-55-7 can serve as an intermediate in organic synthesis. And it be used in chemical laboratories for research and synthetic reactions. It can be employed to prepare other organic compounds for studying their properties and reactions. |
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