CAS No.115661-82-0,7-indolinecarbonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115661-82-0
Name:	7-indolinecarbonitrile
Article Data:	3

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

Synthetic route

: 496-15-1
1-indoline

methanolic sodium methanolate: methanolic sodium methanolate

: 545-06-2
trichloroacetonitrile

: 115661-82-0
7-cyanoindoline

Conditions

Conditions	Yield
With BCl3 In methanol; hexane; pentan-1-ol; water; toluene	60.5%

...Expand

: 496-15-1
1-indoline

: 545-06-2
trichloroacetonitrile

: 115661-82-0
7-cyanoindoline

Conditions

Conditions	Yield
With boron trichloride; potassium carbonate In methanol; dichloromethane; toluene	58%

: 115661-82-0
7-cyanoindoline

: 942-95-0
3-chloropropyl benzoate

: 1-(benzoyloxypropyl)-7-cyanoindoline hydrochloride

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 100℃; for 10h;	91%

: 115661-82-0
7-cyanoindoline

: 942-95-0
3-chloropropyl benzoate

: 1-[3-(benzoyloxy)propyl]-7-cyanoindoline

Conditions

Conditions	Yield
With tetrabutylammomium bromide; potassium carbonate; potassium iodide In N,N-dimethyl acetamide at 140℃; for 24h; Inert atmosphere;	84%

: 115661-82-0
7-cyanoindoline

: 96631-87-7
1H-indole-7-carbonitrile

Conditions

Conditions	Yield
With oxygen; sodium t-butanolate In dimethyl sulfoxide at 60℃; under 760.051 Torr; for 4h;	58%

: 115661-82-0
7-cyanoindoline

: 15861-40-2
2,3-dihydro-1H-indole-7-carboxylic acid

Conditions

Conditions	Yield
With sulfuric acid

: 115661-82-0
7-cyanoindoline

: 1269801-81-1
(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

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

: 115661-82-0
7-cyanoindoline

: 1269801-83-3
(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

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

: 115661-82-0
7-cyanoindoline

: 1269801-84-4
(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

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

: 115661-82-0
7-cyanoindoline

: 1269801-85-5
5-(2-amino-propyl)-1-[3-(tert-butyl-dimethyl-silanyloxy)-propyl]-2,3-dihydro-1H-indole-7-carboxylic acid amide

Conditions

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

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

Raw Materials

496-15-1

545-06-2

Downstream Products

15861-40-2

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Specification

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