CAS No.3558-24-5,1-Methyl-2-phenylindole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3558-24-5
Name:	1-Methyl-2-phenylindole
Article Data:	177

Formula:	C₁₅H₁₃N
Molecular Weight:	207.275
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;
EINECS:	222-618-1
Density:	1.04 g/cm³
Melting Point:	98-100 °C(lit.)
Boiling Point:	380.8 °C at 760 mmHg
Flash Point:	184.1 °C
Appearance:	white to light green-tan crystals or crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25
PSA:	4.93000
LogP:	3.84530

Synthetic route

: 170956-92-0
N-methyl-2-(2-phenylethynyl)aniline

: 3558-24-5
1-methyl-2-phenyl-1H-indole

Conditions

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

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%

: 948-65-2
2-phenyl-indole

: 616-38-6
carbonic acid dimethyl ester

: 3558-24-5
1-methyl-2-phenyl-1H-indole

Conditions

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%

: 603-76-9
1-methylindole

: diphenyliodonium tetrafluoroborate

: 3558-24-5
1-methyl-2-phenyl-1H-indole

Conditions

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

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%

: 948-65-2
2-phenyl-indole

: 373-68-2
tetramethylammonium fluoride

: 3558-24-5
1-methyl-2-phenyl-1H-indole

Conditions

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

Conditions	Yield
With potassium phosphate; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; water at 90℃; for 6h; Suzuki-Miyaura Coupling;	97%

: 603-76-9
1-methylindole

: 591-50-4
iodobenzene

: 3558-24-5
1-methyl-2-phenyl-1H-indole

Conditions

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%

: 13141-38-3
2-phenylethynylaniline

: 74-88-4
methyl iodide

: 3558-24-5
1-methyl-2-phenyl-1H-indole

Conditions

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%

: 21375-88-2
1-bromo-2-(phenylethenyl)benzene

: 74-89-5
methylamine

: 3558-24-5
1-methyl-2-phenyl-1H-indole

Conditions

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%

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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%.

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