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Cas Database

Name	3-(4-Chloro-1-oxo-butyl)-1H-indol-5-carbonitrile	EINECS	1806241-263-5
CAS No.	276863-95-7	Density	1.314 g/cm³
PSA	56.65000	LogP	3.24128
Solubility	N/A	Melting Point	169-170 °C
Formula	C₁₃H₁₁ClN₂O	Boiling Point	489.85 °C at 760 mmHg
Molecular Weight	246.696	Flash Point	250.053 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	1H-Indole-5-carbonitrile, 3-(4-chloro-1-oxobutyl)-;	Article Data	18

3-(4-Chloro-1-oxo-butyl)-1H-indol-5-carbonitrile Synthetic route

: 15861-24-2
1H-indole-5-carbonitrile

: 4635-59-0
4-Chlorobutanoyl chloride

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

Conditions

Conditions	Yield
With aluminum (III) chloride In dichloromethane at 0 - 20℃;	93%
With titanium tetrachloride In chloroform at 0℃; for 20h; Solvent; Temperature;	90%
Stage #1: 4-Chlorobutanoyl chloride With aluminum (III) chloride In 1,2-dichloro-ethane at 0℃; for 1h; Stage #2: 1H-indole-5-carbonitrile In 1,2-dichloro-ethane at 0 - 20℃; for 2.5h;	87.4%

: 15861-24-2
1H-indole-5-carbonitrile

: 4635-59-0
4-Chlorobutanoyl chloride

A: C13H11ClN2O

B: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

Conditions

Conditions	Yield
With isobutylaluminum dichloride In dichloromethane Friedel-Crafts Acylation;

: 1670-87-7
SD-169

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: aluminum (III) chloride / dichloromethane / 1 h / 5 °C / Cooling with ice; Large scale 1.2: 20 °C / Cooling with ice; Large scale 2.1: trichlorophosphate / dichloromethane / 10 °C / Cooling with ice; Large scale View Scheme

: 5-aminocarbonyl-3-(4-chlorobutyryl)indole

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

Conditions

Conditions	Yield
With trichlorophosphate In dichloromethane at 10℃; Cooling with ice; Large scale;	51 kg

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

: 143612-79-7
3-(4-chlorobutyl)-5-cyanoindole

Conditions

Conditions	Yield
With chloro-trimethyl-silane; sodium cyanoborohydride In acetonitrile at 0 - 30℃;	87.2%
Stage #1: 3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile With aluminum (III) chloride In tetrahydrofuran for 0.5h; Cooling with ice; Stage #2: With sodium tetrahydroborate In tetrahydrofuran Reagent/catalyst;	80%
With iron(III) chloride; borane-THF; hydrogen In tetrahydrofuran at 20℃; Reagent/catalyst; Temperature; Inert atmosphere; Flow reactor;	71%

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

: 183288-46-2
5-(1-piperazinyl)benzofuran-2-carboxamide

: vilazodone N-oxide

Conditions

Conditions	Yield
With triethylamine; potassium iodide In N,N-dimethyl-formamide at 20 - 90℃; for 49h; Inert atmosphere;	85%
With tributyl-amine In 1-methyl-pyrrolidin-2-one at 25 - 130℃; for 24h;	7%

: 93-11-8
2-Naphthalenesulfonyl chloride

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

: 3-(4-chlorobutyryl)-1-(naphthalen-2-yl-sulfonyl)-1H-indole-5-carbonitrile

Conditions

Conditions	Yield
Stage #1: 3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 0.5h; Stage #2: 2-Naphthalenesulfonyl chloride In N,N-dimethyl-formamide at 0 - 20℃; for 16h;	82%

: 98-59-9
p-toluenesulfonyl chloride

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

: 1398358-62-7
1-p-toluenesulfonyl-3-(4-chlorobutyryl)-5-cyanoindole

Conditions

Conditions	Yield
With sodium hydroxide In dichloromethane at 20℃; for 5h;	81%

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

: 3-(4-hydroxybutanoyl)-1H-indole-5-carbonitrile

Conditions

Conditions	Yield
With triethylamine In water; acetonitrile at 80 - 85℃; for 5h;	81%

: 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile

: 914927-40-5
3-(4-hydroxybutyl)-1H-indole-5-carbonitrile

Conditions

Conditions	Yield
With sodium tetrahydroborate; isopropyl alcohol at 0 - 80℃; for 6h;	80%
With sodium tetrahydroborate In isopropyl alcohol at 80℃; for 6h;	80.6%
With sodium tetrahydroborate In isopropyl alcohol at 0 - 80℃; for 6h;	80%
With sodium tetrahydroborate; isopropyl alcohol at 0 - 80℃; for 6h; Inert atmosphere;	80%
With sodium tetrahydroborate; isopropyl alcohol at 0 - 80℃; for 6h;	80%

3-(4-Chloro-1-oxo-butyl)-1H-indol-5-carbonitrile Specification

This product is an organic compound with the formula C₁₃H₁₁ClN₂O. The systematic name of this chemical is 3-(4-Chloro-1-oxo-butyl)-1H-indol-5-carbonitrile. With the CAS registry number 276863-95-7, it is also named as 1H-Indole-5-carbonitrile, 3-(4-chloro-1-oxobutyl)-. In addition, the molecular weight is 246.69.

Physical properties of 3-(4-Chloro-1-oxo-butyl)-1H-indol-5-carbonitrile are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 171; (6)ACD/BCF (pH 7.4): 171; (7)ACD/KOC (pH 5.5): 1380; (8)ACD/KOC (pH 7.4): 1380; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 56.65 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 66.27 cm³; (15)Molar Volume: 187.701 cm³; (16)Polarizability: 26.271×10^-24cm³; (17)Surface Tension: 59.763 dyne/cm; (18)Density: 1.314 g/cm³; (19)Flash Point: 250.053 °C; (20)Enthalpy of Vaporization: 75.625 kJ/mol; (21)Boiling Point: 489.85 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCCC(=O)c2c1cc(C#N)ccc1nc2
(2)Std. InChI: InChI=1S/C13H11ClN2O/c14-5-1-2-13(17)11-8-16-12-4-3-9(7-15)6-10(11)12/h3-4,6,8,16H,1-2,5H2
(3)Std. InChIKey: DFORIOBMTPKWPE-UHFFFAOYSA-N

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