1,3,5-Tris(4-bromophenyl)benzene CAS#: 7511-49-1; ChemWhat Code: 1411110
Identification
| Product Name | 1,3,5-Tris(4-bromophenyl)benzene |
| IUPAC Name | 1,3,5-tris(4-bromophenyl)benzene |
| Molecular Structure |  |
| CAS Registry Number | 7511-49-1 |
| MDL Number | MFCD00362911 |
| Beilstein Registry Number | |
| Synonyms | 1,3,5-Tris(4-bromophenyl)benzene 7511-49-1 4,4”-Dibromo-5′-(4-bromophenyl)-1,1′:3′,1”-terphenyl MFCD00362911 1,3,5-Tris(4-bromophenyl)benzene, 97% 1,1′:3′,1”-Terphenyl, 4,4”-dibromo-5′-(4-bromophenyl)- NSC30660 YSZC302 SCHEMBL920518 DTXSID80283253 1,3,5-tris(p-bromophenyl)benzene BCP10907 ZINC1661223 BBL102452 NSC-30660 STL556254 Methanone, cyclobutyl-1-pyrrolidinyl- AKOS004904482 CS-W004614 AS-19358 SY029543 FT-0704714 T2644 F18797 511T491 A847512 |
| Molecular Formula | C24H15Br3 |
| Molecular Weight | 543.088 |
| InChI | InChI=1S/C24H15Br3/c25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18/h1-15H |
| InChI Key | HJQRITCAXSBOPC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br)Br |
Physical Data
| Appearance | Light yellow crystal powder |
| Melting Point, °C | Solvent (Melting Point) |
| 265 – 266 | ethyl acetate |
| 255 – 256 | ethanol |
| 161 – 162 | hexane, ethyl acetate |
| 260 – 262 | benzene, petroleum ether |
| Density, g·cm-3 | Measurement Temperature, °C |
| 19.84 | |
| -158.16 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 100 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Intensity of IR bands, Bands | potassium bromide |
| Bands, Spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Spectrum | ethyl acetate | 263 |
| Spectrum | hexane | 206, 260 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With tris(hydrogensulfato)boron In neat liquid at 100℃; for 5h; Green chemistry; | 93% |
| With Wells-Dawson heteropoly acid H6P2W18O62 immobilized on Nanoclinoptilolite In neat (no solvent) at 100℃; for 2.5h; Green chemistry; | 91% |
| With nano-silica sulfuric acid In neat (no solvent) at 90℃; for 0.416667h; Microwave irradiation; | 87% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Danger |
| GHS Hazard Statements | H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] |
| Precautionary Statement Codes | P264+P265, P273, P280, P305+P354+P338, P317, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Store at room temperature, sealed and away from light. |
| HS Code | No available data |
| Storage | Store at room temperature, sealed and away from light. |
| Shelf Life | 2 years |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 543.095 |
| logP | 10.236 |
| HBA | 0 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 0 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1,3,5-Tris(4-bromophenyl)benzene CAS#: 7511-49-1 used in the laboratory research and development process and in the chemical and pharmaceutical synthesis process. |
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| Watsonnoke Scientific Ltd | https://www.watsonnoke.com/ |
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