TMBI//1,1,2-Trimethyl-1H-benz[e]indole CAS#: 41532-84-7; 凯望编码 (ChemWhat Code): 508791

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名TMBI//1,1,2-Trimethyl-1H-benz[e]indole
IUPAC Name1,1,2-trimethylbenzo[e]indole
分子结构Structure of TMBI1,1,2-Trimethyl-1H-benz[e]indole CAS 41532-84-7
CAS编号 41532-84-7
EINECS Number255-429-8
MDL NumberMFCD00082627
Beilstein Registry NumberNo data available
别名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
分子式C15H15N
分子量209.292
InChIInChI=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 KeyWJZSZXCWMATYFX-UHFFFAOYSA-N
Canonical SMILESCC1=Nc2ccc3ccccc3c2C1(C)C
Patent Information
Patent IDTitlePublication Date
CN116283710Indole derivative as well as preparation method and application thereof2023

Physical Data

AppearanceOrange-red crystalline powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
114 – 115
115aq. ethanol

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum13Cdimethylsulfoxide-d6101
Chemical shifts1Hchloroform-d1400
Description (Mass Spectrometry)
electrospray ionisation (ESI), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Spectrumethanol
tetrahydrofuran219, 245, 25427040, 45570, 32230

Route of Synthesis (ROS)

Route of Synthesis (ROS) of TMBI1,1,2-Trimethyl-1H-benz[e]indole CAS# 41532-84-7
Route of Synthesis (ROS) of TMBI1,1,2-Trimethyl-1H-benz[e]indole CAS# 41532-84-7
ConditionsYield
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)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (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 CodesP261, 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

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量209.291
logP3.54
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)12.36
Rotatable Bond (RotB)0
Matching Veber Rules2
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.
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