2-(2H-Benzotriazol-2-yl)-4,6-ditertpentylphenol CAS#: 25973-55-1; ChemWhat Code: 50657
Identification
| Product Name | 2-(2H-Benzotriazol-2-yl)-4,6-ditertpentylphenol |
| IUPAC Name | 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol |
| Molecular Structure |  |
| CAS Registry Number | 25973-55-1 |
| EINECS Number | 247-384-8 |
| MDL Number | MFCD00134707 |
| Beilstein Registry Number | No data available |
| Synonyms | tinuvin 328, 2-(2H-benzotriazol-2-yl)-4,6-ditertpentylphenol |
| Molecular Formula | C22H29N3O |
| Molecular Weight | 351.485 |
| InChI | InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3 |
| InChI Key | ZMWRRFHBXARRRT-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(C)c1cc(c(c(c1)n2nc3ccccc3n2)O)C(C)(C)CC |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2020/114936 | NOVEL PROCEDURE FOR THE FORMATION OF 2H-BENZOTRIAZOLE BODIES AND CONGENERS | 2020 |
| CN105153058 | A benzotriazole compound synthesis method (by machine translation) | 2018 |
| US5843339 | Phosphites and their production and use | 1998 |
| US2004/19220 | Process for the preparation of benzotriazoles | 2004 |
Physical Data
| Appearance | Light yellow powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 85 | |
| 80 – 88 | |
| 80 – 82 | |
| 86.5 – 88 | ethanol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Comment (NMR Spectroscopy) |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 | |
| Spectrum | 1H | CHCl3 | ||
| Chemical shifts | 1H | CHCl3 | 300 | |
| Spin-spin coupling constants | CHCl3 | 1H-1H |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | CDCl3 |
| Description (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), tandem mass spectrometry, spectrum |
| CID (collision-induced dissociation), time-of-flight mass spectra (TOFMS), spectrum |
| spectrum |
| negative ion spectroscopy |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Band assignment, Spectrum | N,N-dimethyl-formamide | 305, 340 | 13200, 12800 |
| Band assignment, Spectrum | N,N-dimethyl-formamide | 305, 340 | 26000, 25000 |
| Spectrum | CHCl3 | 346 | |
| CHCl3 | 14800 | ||
| Absorption maxima | methanol | 303,341 | 17783, 17378 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With platinum on activated charcoal; hydrogen In methanol; toluene at 50 – 75℃; under 3750.38 – 6000.6 Torr; Reagent/catalyst; Solvent; Autoclave; | 91.7% |
| With hydrogenchloride; zinc In water; toluene Reflux; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H373 (92.48%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H413 (94.51%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P260, P273, P314, 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 | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 351.492 |
| logP | 8.351 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 50.94 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 2-(2H-Benzotriazol-2-yl)-4,6-ditertpentylphenol CAS#: 25973-55-1 Cosmetics/dental/toilet |
| 2-(2H-Benzotriazol-2-yl)-4,6-ditertpentylphenol CAS#: 25973-55-1 providing decreased shine appearance of skin |
| 2-(2H-Benzotriazol-2-yl)-4,6-ditertpentylphenol CAS#: 25973-55-1 providing protection from harmful ultraviolet radiations of sun |
| 2-(2H-Benzotriazol-2-yl)-4,6-ditertpentylphenol CAS#: 25973-55-1 sunscreen agent |
| light stabilizer (UV absorber) in color filter |
| weather resistant agent for the polycarbonate resin alloys |
| useful as UV absorbing and light stabilizing additive in plastic films and fibers |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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