TMBI//1,1,2-Trimethyl-1H-benz[e]indole CAS#: 41532-84-7; ChemWhat Code: 508791
Identification
| Product Name | TMBI//1,1,2-Trimethyl-1H-benz[e]indole |
| IUPAC Name | 1,1,2-trimethylbenzo[e]indole |
| Molecular Structure | ![Structure of TMBI1,1,2-Trimethyl-1H-benz[e]indole CAS 41532-84-7](https://www.chemwhat.com/wp-content/uploads/2018/01/Structure-of-TMBI112-Trimethyl-1H-benzeindole-CAS-41532-84-7.png) |
| CAS Registry Number | 41532-84-7 |
| EINECS Number | 255-429-8 |
| MDL Number | MFCD00082627 |
| Beilstein Registry Number | No data available |
| Synonyms | 2,3,3-trimethylbenzo[e]indole1,1,2-trimethyl-[1H]-benz[e]indole1,1,2-trimethyl-1H-benzo[e]indole1,1,2-trimethylbenz[e]indole1,1,2-trimethylbenzo[e]indole2,3,3-trimethyl-4,5-benzo-3H-indole2,3,3-trimethyl-3H-benzo[e]indole |
| Molecular Formula | C15H15N |
| Molecular Weight | 209.292 |
| InChI | InChI=1S/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3 |
| InChI Key | WJZSZXCWMATYFX-UHFFFAOYSA-N |
| Canonical SMILES | CC1=Nc2ccc3ccccc3c2C1(C)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN116283710 | Indole derivative as well as preparation method and application thereof | 2023 |
Physical Data
| Appearance | Orange-red crystalline 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) |
| 114 – 115 | |
| 115 | aq. ethanol |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 101 |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | ethanol | ||
| tetrahydrofuran | 219, 245, 254 | 27040, 45570, 32230 |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of TMBI1,1,2-Trimethyl-1H-benz[e]indole CAS# 41532-84-7](https://www.chemwhat.com/wp-content/uploads/2018/01/Route-of-Synthesis-ROS-of-TMBI112-Trimethyl-1H-benzeindole-CAS-41532-84-7.png)
| Conditions | Yield |
| at 120℃; for 2h; | 99% |
| In toluene at 140℃; for 12h; | 97% |
| In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 24h; Temperature; Solvent; Inert atmosphere; | 94.5% |
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] Information may vary between notifications depending on impurities, additives, and other factors. |
| 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 | 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 | 209.291 |
| logP | 3.54 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 12.36 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Used as dye and pharmaceutical intermediates It is an extremely important basic heterocyclic intermediate for the synthesis of benzindolyl cyanine dyes, and is also a key intermediate for the synthesis of a variety of photovariable dyes. It is widely used in cyanine dyes, electroluminescent materials, and pharmaceutical intermediates. Links |
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