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| CAS No.: | 276863-95-7 |
|---|---|
| Name: | 3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C13H11ClN2O |
| Molecular Weight: | 246.696 |
| Synonyms: | 1H-Indole-5-carbonitrile, 3-(4-chloro-1-oxobutyl)-; |
| EINECS: | 1806241-263-5 |
| Density: | 1.314 g/cm3 |
| Melting Point: | 169-170 °C |
| Boiling Point: | 489.85 °C at 760 mmHg |
| Flash Point: | 250.053 °C |
| PSA: | 56.65000 |
| LogP: | 3.24128 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 15861-24-2
1H-indole-5-carbonitrile
- 4635-59-0
4-Chlorobutanoyl chloride
- 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile
| 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
B
- 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile
| 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 | 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 |
- 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile
| 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 | 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
| 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
| 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 | Yield |
|---|---|
| With sodium hydroxide In dichloromethane at 20℃; for 5h; | 81% |
- 276863-95-7
3-(4-chlorobutanoyl)-1H-indole-5-carbonitrile
| 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 | 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% |
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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