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 | ![]() |
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)
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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Warshel Chemical Ltd | http://www.warshel.com/ |
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