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| CAS No.: | 53330-94-2 |
|---|---|
| Name: | 5-Acetylindole |
| Article Data: | 20 |
| Molecular Structure: | |
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|
|
| Formula: | C10H9NO |
| Molecular Weight: | 159.188 |
| Synonyms: | Ketone,indol-5-yl methyl (6CI);1-(1H-Indol-5-yl)ethanone; |
| Density: | 1.193 g/cm3 |
| Melting Point: | 95-96 °C |
| Boiling Point: | 333.9 °C at 760 mmHg |
| Flash Point: | 163.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 32.86000 |
| LogP: | 2.37050 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 936840-08-3
1-(4-amino-3-ethynylphenyl)ethanone
- 53330-94-2
1-(1H-indol-5-yl)ethanone
| Conditions | Yield |
|---|---|
| With P(p-C6H4F)3; chloro(1,5-cyclooctadiene)rhodium(I) dimer In N,N-dimethyl-formamide at 85℃; for 2h; | 93% |
- 16078-34-5
5-Acetyl-2,3-dihydro-1H-indole
- 53330-94-2
1-(1H-indol-5-yl)ethanone
| Conditions | Yield |
|---|---|
| With acetone for 70h; Irradiation; | 90% |
| With rhodium(III) chloride hydrate; C13H19N4(1+)*Br(1-) In toluene at 110℃; for 24h; Schlenk technique; Inert atmosphere; | 85% |
| With oxygen; 1-(2,2-diphenyl-2λ4,3λ4-[1,3,2]diazaborolo[4,5,1-ij]quinolin-1(2H)-yl)-3-phenylpropan-1-one In 1-methyl-pyrrolidin-2-one at 20℃; for 5h; Irradiation; Green chemistry; | 74% |
| With chloranil; xylene | |
| With chloranil |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0℃; for 12h; Inert atmosphere; | 87.97% |
| In tetrahydrofuran at 0 - 20℃; | 80% |
| In tetrahydrofuran; diethyl ether at 0 - 20℃; Inert atmosphere; | 72.9% |
- 626234-82-0
5-acetylindole-3-carboxylic acid
- 53330-94-2
1-(1H-indol-5-yl)ethanone
| Conditions | Yield |
|---|---|
| With quinoline; 5-acetylindole-3-carboxylic acid cupric(II) salt at 155℃; for 2h; | 86% |
- 889108-48-9
5-ethynyl-1H-indole
- 53330-94-2
1-(1H-indol-5-yl)ethanone
| Conditions | Yield |
|---|---|
| With 4-cyanobenzaldehyde oxime; bis-[(trifluoroacetoxy)iodo]benzene In methanol; water at 20℃; | 84% |
| Conditions | Yield |
|---|---|
| With tert.-butyl lithium; potassium hydride Yield given. Multistep reaction; |
- 120-72-9
indole
- 75-36-5
acetyl chloride
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
A
- 53330-94-2
1-(1H-indol-5-yl)ethanone
B
- 81223-73-6
1-(1H-indol-6-yl)ethan-1-one
| Conditions | Yield |
|---|---|
| Yield given. Multistep reaction. Yields of byproduct given; |
- 1027340-50-6
C11H14SiNCH3CO
- 53330-94-2
1-(1H-indol-5-yl)ethanone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium carbonate / methanol / 25 °C 2: 93 percent / tris(4-fluorophenyl)phosphine / [Rh(COD)Cl]2 / dimethylformamide / 2 h / 85 °C View Scheme |
- 99-92-3
4-Aminoacetophenone
- 53330-94-2
1-(1H-indol-5-yl)ethanone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: benzyltrimethylammonium iodine dichloride; CaCO3 / CH2Cl2; methanol / 25 °C 2: CuI; diethylamine / PdCl2(PPh3)2 / 25 °C 3: potassium carbonate / methanol / 25 °C 4: 93 percent / tris(4-fluorophenyl)phosphine / [Rh(COD)Cl]2 / dimethylformamide / 2 h / 85 °C View Scheme |
- 97776-06-2
4-acetyl-2-iodoaniline
- 53330-94-2
1-(1H-indol-5-yl)ethanone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: CuI; diethylamine / PdCl2(PPh3)2 / 25 °C 2: potassium carbonate / methanol / 25 °C 3: 93 percent / tris(4-fluorophenyl)phosphine / [Rh(COD)Cl]2 / dimethylformamide / 2 h / 85 °C View Scheme |
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Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
The 5-Acetylindole, with the CAS registry number 53330-94-2, has the IUPAC name 1-(1H-indol-5-yl)ethanone. Its classification code is Drug / Therapeutic Agent and its product categories are Acetylgroup; Indoles and Derivatives. However, this chemical should be kept cool and dry. What's more, it finds its use on dry powder fire extinguishing agent, foam, sand, carbon dioxide and water spray.
Other characteristics of the 5-Acetylindole can be summarised as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.5; (6)ACD/BCF (pH 7.4): 9.5; (7)ACD/KOC (pH 5.5): 174.37; (8)ACD/KOC (pH 7.4): 174.37; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.648; (14)Molar Refractivity: 48.55 cm3; (15)Molar Volume: 133.4 cm3; (16)Polarizability: 19.24×10-24cm3; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.193 g/cm3; (19)Flash Point: 163.7 °C; (20)Enthalpy of Vaporization: 57.68 kJ/mol; (21)Boiling Point: 333.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000132 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating / toxic to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1cc2c(cc1)ncc2)C
2.InChI: InChI=1/C10H9NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-6,11H,1H3
3.InChIKey: GOFIUEUUROFVMA-UHFFFAOYAP
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 450mg/kg (450mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 9, Pg. 453, 1974. |