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CAS No.: | 115661-82-0 |
---|---|
Name: | 7-indolinecarbonitrile |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C9H8N2 |
Molecular Weight: | 144.176 |
Synonyms: | 1H-Indole-7-carbonitrile, 2,3-dihydro-;Indolin-7-carbonitril;Indoline-7-carbonitrile;2,3-Dihydro-1H-indole-7-carbonitrile; |
Density: | 1.18 g/cm3 |
Boiling Point: | 305.2 °C at 760 mmHg |
Flash Point: | 138.4 °C |
PSA: | 35.82000 |
LogP: | 1.66428 |
Conditions | Yield |
---|---|
With BCl3 In methanol; hexane; pentan-1-ol; water; toluene | 60.5% |
Conditions | Yield |
---|---|
With boron trichloride; potassium carbonate In methanol; dichloromethane; toluene | 58% |
7-cyanoindoline
3-chloropropyl benzoate
Conditions | Yield |
---|---|
With triethylamine In N,N-dimethyl-formamide at 100℃; for 10h; | 91% |
Conditions | Yield |
---|---|
With tetrabutylammomium bromide; potassium carbonate; potassium iodide In N,N-dimethyl acetamide at 140℃; for 24h; Inert atmosphere; | 84% |
7-cyanoindoline
1H-indole-7-carbonitrile
Conditions | Yield |
---|---|
With oxygen; sodium t-butanolate In dimethyl sulfoxide at 60℃; under 760.051 Torr; for 4h; | 58% |
7-cyanoindoline
2,3-dihydro-1H-indole-7-carboxylic acid
Conditions | Yield |
---|---|
With sulfuric acid |
7-cyanoindoline
(2-{1-[3-(tert-butyl-dimethyl-silanyloxy)-propyl]-7-cyano-2,3-dihydro-1H-indol-5-yl}-1-methyl-2-oxo-ethyl)-carbamic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / -15 - 20 °C / Inert atmosphere 2.2: -15 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2.2: -15 °C View Scheme |
7-cyanoindoline
(2-{1-[3-(tert-butyl-dimethyl-silanyloxy)-propyl]-7-cyano-2,3-dihydro-1H-indol-5-yl}-1-methyl-ethyl)-carbamic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / -15 - 20 °C / Inert atmosphere 2.2: -15 °C 3.1: trifluoroacetic acid; triethylsilane / toluene / 6 h / 25 - 30 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2.2: -15 °C 3.1: trifluoroacetic acid; triethylsilane / toluene / 6 h / 25 - 30 °C View Scheme |
7-cyanoindoline
(2-{1-[3-(tert-butyl-dimethyl-silanyloxy)-propyl]-7-carbamoyl-2,3-dihydro-1H-indol-5-yl}-1-methyl-ethyl)-carbamic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / -15 - 20 °C / Inert atmosphere 2.2: -15 °C 3.1: trifluoroacetic acid; triethylsilane / toluene / 6 h / 25 - 30 °C 4.1: dihydrogen peroxide / dimethyl sulfoxide / 0.25 h / 25 - 30 °C View Scheme | |
Multi-step reaction with 4 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2.2: -15 °C 3.1: trifluoroacetic acid; triethylsilane / toluene / 6 h / 25 - 30 °C 4.1: dihydrogen peroxide / dimethyl sulfoxide / 0.25 h / 25 - 30 °C 4.2: 3 h / 25 - 30 °C View Scheme |
7-cyanoindoline
5-(2-amino-propyl)-1-[3-(tert-butyl-dimethyl-silanyloxy)-propyl]-2,3-dihydro-1H-indole-7-carboxylic acid amide
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / -15 - 20 °C / Inert atmosphere 2.2: -15 °C 3.1: trifluoroacetic acid; triethylsilane / toluene / 6 h / 25 - 30 °C 4.1: dihydrogen peroxide / dimethyl sulfoxide / 0.25 h / 25 - 30 °C 5.1: potassium hydroxide / toluene / 3 h / Reflux View Scheme | |
Multi-step reaction with 5 steps 1.1: potassium carbonate / N,N-dimethyl-formamide / 70 °C 2.1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 2 h / 0 - 20 °C / Inert atmosphere 2.2: -15 °C 3.1: trifluoroacetic acid; triethylsilane / toluene / 6 h / 25 - 30 °C 4.1: dihydrogen peroxide / dimethyl sulfoxide / 0.25 h / 25 - 30 °C 4.2: 3 h / 25 - 30 °C 5.1: potassium hydroxide; water / toluene / 3 h / Reflux View Scheme |
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The 7-Cyanoindoline, with the CAS registry number 115661-82-0, has the systematic name of 2,3-dihydro-1H-indole-7-carbonitrile. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C9H8N2.
The characteristics of 7-Cyanoindoline are as followings: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.83; (6)ACD/BCF (pH 7.4): 6.83; (7)ACD/KOC (pH 5.5): 137.58; (8)ACD/KOC (pH 7.4): 137.76; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 42.17 cm3; (15)Molar Volume: 121.2 cm3; (16)Polarizability: 16.72×10-24cm3; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 138.4 °C; (20)Enthalpy of Vaporization: 54.56 kJ/mol; (21)Boiling Point: 305.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000836 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cccc2c1NCC2
(2)InChI: InChI=1/C9H8N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-3,11H,4-5H2
(3)InChIKey: YABRSQUYXZGQBW-UHFFFAOYAU