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7-Cyanoindoline

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Name

7-Cyanoindoline

EINECS N/A
CAS No. 115661-82-0 Density 1.18 g/cm3
PSA 35.82000 LogP 1.66428
Solubility N/A Melting Point N/A
Formula C9H8N2 Boiling Point 305.2 °C at 760 mmHg
Molecular Weight 144.176 Flash Point 138.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 115661-82-0 (7-indolinecarbonitrile) Hazard Symbols N/A
Synonyms

1H-Indole-7-carbonitrile, 2,3-dihydro-;Indolin-7-carbonitril;Indoline-7-carbonitrile;2,3-Dihydro-1H-indole-7-carbonitrile;

Article Data 3

7-Cyanoindoline Synthetic route

496-15-1

1-indoline

methanolic sodium methanolate

methanolic sodium methanolate

545-06-2

trichloroacetonitrile

115661-82-0

7-cyanoindoline

Conditions
ConditionsYield
With BCl3 In methanol; hexane; pentan-1-ol; water; toluene60.5%
496-15-1

1-indoline

545-06-2

trichloroacetonitrile

115661-82-0

7-cyanoindoline

Conditions
ConditionsYield
With boron trichloride; potassium carbonate In methanol; dichloromethane; toluene58%
115661-82-0

7-cyanoindoline

942-95-0

3-chloropropyl benzoate

1-(benzoyloxypropyl)-7-cyanoindoline hydrochloride

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

7-Cyanoindoline 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

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