41532-84-7
2,3,3-Trimethyl-4,5-benzo-3H-Indole
CAS: 41532-84-7
Molecular Formula: C15H15N
41532-84-7 - Names and Identifiers
| Name | 2,3,3-Trimethyl-4,5-benzo-3H-Indole |
| Synonyms | 1,1,2-TRIMETHYLBENZE[E]INDOLE 1,1,2-trimethyl-1H-benzoindole 2,3,3-Trimethyl-4,5-benzoindole 2,3,3-Trimethyl-3H-benz[e]indole 1,1,2-Trimethyl-1H-benz[e]indole 2,3,3-Trimethylnaphto[1,2-d]pyrrole 2,3,3-Trimethyl-4,5-benzo-3H-Indole 2,3,3-TRIMETHYL-4,5-BENZOINDOLENINE(2,3,3-TRIMETHYL-BENZOINDOLENINE)(TBA) |
| CAS | 41532-84-7 |
| EINECS | 255-429-8 |
| InChI | InChI=1/C15H15N/c1-10-15(2,3)14-12-7-5-4-6-11(12)8-9-13(14)16-10/h4-9H,1-3H3 |
| InChIKey | WJZSZXCWMATYFX-UHFFFAOYSA-N |
41532-84-7 - Physico-chemical Properties
| Molecular Formula | C15H15N |
| Molar Mass | 209.29 |
| Density | 0.7 |
| Melting Point | 111-117°C |
| Boling Point | 338.66°C (rough estimate) |
| Flash Point | 147.7°C |
| Water Solubility | insoluble (20 ºC) |
| Solubility | insoluble (20°C) |
| Vapor Presure | 0.00026mmHg at 25°C |
| Appearance | Solid |
| Color | Yellow to brown |
| BRN | 153709 |
| pKa | 5.77±0.40(Predicted) |
| Storage Condition | Inert atmosphere,Room Temperature |
| Sensitive | Sensitive to air |
| Refractive Index | 1.5720 (estimate) |
| MDL | MFCD00082627 |
| Physical and Chemical Properties | Melting point 111-117°C density 0.7 solubility insoluble (20°C) water-soluble insoluble (20°C) BRN 153709 |
| Use | Used as a dye, pharmaceutical intermediates It is a very important basic heterocyclic intermediate for the synthesis of benzo-indole cyanine dyes, and also a key intermediate for the synthesis of a variety of optical dyes. It is widely used in cyanine dyes, electroluminescent materials and pharmaceutical intermediates. |
41532-84-7 - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R45 - May cause cancer |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S53 - Avoid exposure - obtain special instructions before use. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S37/39 - Wear suitable gloves and eye/face protection |
| WGK Germany | 3 |
| TSCA | Yes |
| HS Code | 29339900 |
41532-84-7 - Reference Information
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| use | is an extremely important basic heterocyclic intermediate for the synthesis of benzoindocyanine 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. Used as a dye and pharmaceutical intermediate is an extremely important basic heterocyclic intermediate for the synthesis of benzoindocyanine dyes. It is also a key intermediate for the synthesis of a variety of photovariable dyes. It is widely used in cyanine dyes and electroluminescent materials., Pharmaceutical intermediates. |
| production method | 1. β-naphthylhydrazine and methyl isopropyl ketone are used as raw materials to react to obtain 2,3, 3-trimethyl-4, 5-benzoindole with a yield of 82.2%. The reaction formula is: 2. β-naphthylhydrazine hydrochloride and methyl isopropyl ketone are dissolved in quantitative ethanol, after stirring and reflux at 80 ℃ for 1.5h, after dropping sulfuric acid dehydration closed loop, continue to reflux for 3.5h, the mixture is treated to obtain crude product, and then recrystallized with cyclohexane to obtain 2,3, 3-trimethyl-4, 5-benzoindole with a yield of 74%. The reaction time is greatly shortened and the yield is also higher. 3. β-naphthol replaces the carcinogenic and internationally banned 2-naphthylamine raw material to prepare 2,3, 3-trimethyl-4, 5-benzindole. The process is simple, but the reaction time is long and the yield is low (about 15%), so it is worth further discussion on this synthesis method by relevant researchers. The reaction is as follows: 4. Use diaryl ketone hydrazone (Ar1Ar2C = NNH2) to react with 2-halogenated naphthalene to generate intermediate diaryl ketone-β-naphthalene hydrazone, and then add methyl isopropyl ketone to dehydrate the ring under acid catalysis to obtain 2,3, 3-trimethyl-4, 5-benzoindole. The synthetic route is as follows: naphthylamine and naphthylhydrazine, which are easy to cause cancer, are not used in the reaction, and the yield is relatively high (about 80%). If 1-halonaphthalene is used to react with diarylketone hydrazone, the isomer 2,3, 3-trimethyl-6, 7-benzindole of compound 1 can be obtained under the same conditions. However, the reaction time of this method is long, the reactants are used more, and the post-treatment is more complicated. |
Last Update：2024-04-10 22:29:15
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