- 1-Methyl-2-phenylindole
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Cas Database |
| Name |
1-Methyl-2-phenylindole |
EINECS | 222-618-1 |
| CAS No. | 3558-24-5 | Density | 1.04 g/cm3 |
| PSA | 4.93000 | LogP | 3.84530 |
| Solubility | N/A | Melting Point |
98-100 °C(lit.) |
| Formula | C15H13N | Boiling Point | 380.8 °C at 760 mmHg |
| Molecular Weight | 207.275 | Flash Point | 184.1 °C |
| Transport Information | N/A | Appearance | white to light green-tan crystals or crystal powder |
| Safety | 24/25 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | Xi |
| Synonyms |
1-methyl-2-phenyl-1H-indole;1-Methyl-2-phenyl-1H-indole;2-Phenyl-N-methylindole;Indole, 1-methyl-2-phenyl-;N-Methyl-2-phenylindole; |
Article Data | 177 |
1-Methyl-2-phenylindole Synthetic route
- 170956-92-0
N-methyl-2-(2-phenylethynyl)aniline
- 3558-24-5
1-methyl-2-phenyl-1H-indole
| Conditions | Yield |
|---|---|
| With chloro(1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene)gold(I); silver trifluoromethanesulfonate In 1,2-dichloro-ethane at 20℃; for 0.0166667h; Catalytic behavior; Sealed tube; | 100% |
| With silver nitrate In acetonitrile at 80℃; for 8h; Reagent/catalyst; Temperature; Solvent; Time; | 99% |
| With [(THD-Dipp)AuCl]; silver trifluoromethanesulfonate In ethanol at 20℃; for 0.5h; Reagent/catalyst; Inert atmosphere; Schlenk technique; | 97% |
- 20878-31-3, 65053-50-1, 65053-51-2
1-methyl-2-phenylindoline
- 3558-24-5
1-methyl-2-phenyl-1H-indole
| Conditions | Yield |
|---|---|
| With ferrocene; tris(pentafluorophenyl)borate In toluene at 120℃; under 75.0075 Torr; for 16.5h; Inert atmosphere; Schlenk technique; Glovebox; | 99% |
| With N-hydroxyphthalimide In acetonitrile at 80℃; for 6h; Sealed tube; | 74% |
| With N-hydroxyphthalimide In acetonitrile at 80℃; for 6h; | 74% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene at 90℃; for 28h; Product distribution; Further Variations:; Temperatures; Solvents; Pressures; Reagents; reaction times; microwave irradiation; | 98% |
| With 1,4-diaza-bicyclo[2.2.2]octane In N,N-dimethyl-formamide at 94 - 95℃; for 24h; | 97% |
| Conditions | Yield |
|---|---|
| With Pd2[(C6H4)PPh2]2[CF3C(O)CHC(O)CF3]2 In acetic acid at 24.84℃; for 30h; Reagent/catalyst; Time; Solvent; Inert atmosphere; Schlenk technique; | 98% |
| With palladium containing [Zr6O4(OH)4(terephthalate)4.75(1,2,4,5-benzenetetracarboxylate)1.25] at 80℃; for 5h; Reagent/catalyst; Concentration; | 94% |
| With (1,3-di(2,4,6-(CH3)3-C6H2)-imidazol-2-ylidene)Pd(OAc)2; acetic acid at 25℃; for 18h; | 86% |
| With palladium diacetate In ethanol at 50℃; for 24h; Kinetics; Reagent/catalyst; | 51% |
- 603-76-9
1-methylindole
- 58109-40-3
diphenyliodonium hexafluorophosphate
- 3558-24-5
1-methyl-2-phenyl-1H-indole
| Conditions | Yield |
|---|---|
| With Pd2[(C6H4)PPh2]2[CF3C(O)CHC(O)CF3]2 In acetic acid at 24.84℃; for 30h; Catalytic behavior; Reagent/catalyst; Time; Solvent; Inert atmosphere; Schlenk technique; | 98% |
| Stage #1: 1-methylindole With Pd2[(C6H4)PPh2]2[O2CC6H5]2; acetic acid at 24.84℃; for 0.0833333h; Inert atmosphere; Schlenk technique; Stage #2: diphenyliodonium hexafluorophosphate at 24.84℃; for 10h; Reagent/catalyst; Inert atmosphere; Schlenk technique; | 97% |
| Conditions | Yield |
|---|---|
| In toluene at 100℃; for 6h; | 98% |
- 128746-62-3
2,3-dibromo-1-methyl-1H-indole
- 98-80-6
phenylboronic acid
- 3558-24-5
1-methyl-2-phenyl-1H-indole
| Conditions | Yield |
|---|---|
| With potassium phosphate; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; water at 90℃; for 6h; Suzuki-Miyaura Coupling; | 97% |
| Conditions | Yield |
|---|---|
| With potassium phosphate; palladium bis(2,2,6,6-tetramethyl-3,5-heptanedionate) In 1-methyl-pyrrolidin-2-one at 125℃; for 36h; | 96% |
| With water; palladium diacetate; silver cyclohexanecarboxylate at 30℃; for 16h; Time; Reagent/catalyst; | 93% |
| With ortho-nitrobenzoic acid; silver(l) oxide; palladium diacetate In N,N-dimethyl-formamide at 25℃; for 7h; Product distribution; Further Variations:; Reagents; | 92% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-phenylethynylaniline With potassium hydride In 1-methyl-pyrrolidin-2-one at 20℃; for 2h; Stage #2: methyl iodide In 1-methyl-pyrrolidin-2-one for 0.5h; | 96% |
| Conditions | Yield |
|---|---|
| With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; OTips-DalPhos; potassium tert-butylate In toluene at 90℃; for 12h; Reagent/catalyst; Buchwald-Hartwig Coupling; Inert atmosphere; Sealed tube; | 95% |
| With (R)-1-[(SP)-2-(dicyclohexylphosphino)ferrocenyl]ethyldi-tert-butylphosphine; bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; potassium tert-butylate In tetrahydrofuran; toluene at 90℃; Inert atmosphere; | 88% |
| With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; OTips-DalPhos; potassium tert-butylate In tetrahydrofuran; toluene at 90℃; for 12h; Sealed vial; | 83% |
1-Methyl-2-phenylindole Specification
The 1H-Indole,1-methyl-2-phenyl-, with the CAS registry number 3558-24-5 and EINECS registry number 222-618-1, has the systematic name of 1-methyl-2-phenyl-1H-indole. It is a kind of white to light green-tan crystals or crystal powder, and belongs to the following product categories: Intermediates of Dyes and Pigments; Indole; Indoles; Simple Indoles; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of the chemical is C15H13N. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of 1H-Indole,1-methyl-2-phenyl- are as followings: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.3; (4)ACD/LogD (pH 7.4): 4.3; (5)ACD/BCF (pH 5.5): 1086.41; (6)ACD/BCF (pH 7.4): 1086.41; (7)ACD/KOC (pH 5.5): 5185.19; (8)ACD/KOC (pH 7.4): 5185.19; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 4.93 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 67.79 cm3; (15)Molar Volume: 198.4 cm3; (16)Polarizability: 26.87×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 184.1 °C; (20)Enthalpy of Vaporization: 60.43 kJ/mol; (21)Boiling Point: 380.8 °C at 760 mmHg; (22)Vapour Pressure: 1.17E-05 mmHg at 25°C.
Preparation of 1H-Indole,1-methyl-2-phenyl-: This chemical can be prepared by 2-phenyl-indole and carbonic acid dimethyl ester. The reaction will need reagent 1,8-diazabicyclo[5.4.0]undec-7-ene. The reaction time is 28 hours with temperature of 90°C, and the yield is about 98%.
Uses of 1H-Indole,1-methyl-2-phenyl-: It can react with hexanal to produce 1,1-Bis(N-methyl-2'-phenylindol-3-yl)hexane. This reaction will need reagent methanesulfonic acid, and the menstruum acetonitrile. The reaction time is 4 hours, and the yield is about 61%.
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Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cccc3c1cc(c2ccccc2)n3C
(2)InChI: InChI=1/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3
(3)InChIKey: SFWZZSXCWQTORH-UHFFFAOYAK
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