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Cas Database |
| Name |
7-Fluoroisatin |
EINECS | 31-720-4 |
| CAS No. | 317-20-4 | Density | 1.477 g/cm3 |
| PSA | 46.17000 | LogP | 1.09850 |
| Solubility | Sparingly Soluble in water (0.022 g/L) | Melting Point |
192-196 °C |
| Formula | C8H4FNO2 | Boiling Point | N/A |
| Molecular Weight | 165.124 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | 37/39 | Risk Codes | 22-43 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
7-Fluoroindole-1H-2,3-dione;7-fluoroindoline-2,3-dione; |
Article Data | 23 |
7-Fluoroisatin Synthetic route
| Conditions | Yield |
|---|---|
| With sulfuric acid at 65 - 80℃; for 0.666667h; | 98.6% |
| With sulfuric acid at 65℃; for 3h; | 58% |
| With sulfuric acid In water at 65 - 80℃; for 0.75h; | 57% |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 80℃; for 2h; | 90% |
| With sulfuric acid at 70℃; for 0.75h; | 55% |
| With sulfuric acid |
- 317-20-4
7-fluoro-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With hydrogenchloride In tetrahydrofuran Heating; | 87% |
- 317-20-4
7-fluoro-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With sulfuric acid at 55 - 80℃; | 65% |
| With sulfuric acid at 55 - 80℃; | 65% |
| In sulfuric acid | 46% |
| With sulfuric acid In 5,5-dimethyl-1,3-cyclohexadiene | |
| With sulfuric acid In 5,5-dimethyl-1,3-cyclohexadiene |
- 71294-06-9
7-Fluoro-3-(methylsulfanyl)-1,3-dihydro-2H-indol-2-one
- 317-20-4
7-fluoro-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| Multistep reaction; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 71 percent / hydroxylamine hydrochloride; sodium sulfate; aq. HCl / H2O / 55 °C 2: 65 percent / conc. sulfuric acid / 55 - 80 °C View Scheme | |
| Multi-step reaction with 2 steps 1: 71 percent / NH2OH*HCl; Na2SO4; aq. HCl / 55 °C 2: 65 percent / H2SO4 / 55 - 80 °C View Scheme | |
| Multi-step reaction with 2 steps 1: Na2SO4; NH2OH*HCl; aq. HCl / 2 h / 80 - 90 °C 2: H2SO4 / 0.25 h / 80 °C View Scheme |
- 98968-72-0
tert-butyl 2-fluorophenylcarbamate
- 317-20-4
7-fluoro-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 81 percent / t-BuLi / tetrahydrofuran / 2 h / -40 °C 2: 87 percent / 3N HCl / tetrahydrofuran / Heating View Scheme |
- 349-24-6
N-(2-fluorophenyl)-2-(hydroxyimino)acetamide
A
- 317-20-4
7-fluoro-1H-indole-2,3-dione
B
- 143884-84-8
7-fluoro-1H-indole-2,3-dione 3-oxime
| Conditions | Yield |
|---|---|
| Stage #1: N-(2-fluorophenyl)-2-(hydroxyimino)acetamide With sulfuric acid at 74 - 76℃; for 1.5h; Stage #2: With sodium sulfate; acetone In water; toluene at 20℃; for 15h; Product distribution / selectivity; | |
| With sulfuric acid at 73 - 76℃; for 1.5h; Product distribution / selectivity; | |
| Stage #1: N-(2-fluorophenyl)-2-(hydroxyimino)acetamide With sulfuric acid Stage #2: With Glyoxal; sodium sulfate In Isopropyl acetate; water at 20℃; for 1 - 37h; Product distribution / selectivity; |
- 317-20-4
7-fluoro-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| Stage #1: 7-fluoro-1H-indole-2,3-dione With fuming sulphuric acid at -20 - 70℃; for 1.91667h; Inert atmosphere; Stage #2: With sodium hydroxide In water pH=7.5; Inert atmosphere; | 100% |
| Conditions | Yield |
|---|---|
| With 60 wtpercent phosphotungstic acid supported on MCM-41 In tetrahydrofuran at 20℃; for 2.5h; Friedel-Crafts Acylation; | 99% |
7-Fluoroisatin Specification
The 7-Fluoroisatin is an organic compound with the formula C8H4FNO2. The IUPAC name of this chemical is 7-fluoro-1H-indole-2,3-dione. With the CAS registry number 317-20-4, it is also named as 1H-Indole-2,3-dione, 7-fluoro-. The product's categories are Indane/Indanone and Derivatives; Indoles; Simple Indoles.
Physical properties about 7-Fluoroisatin are: (1)ACD/LogP: 0.52; (2)ACD/LogD (pH 5.5): 0.52; (3)ACD/LogD (pH 7.4): 0.49; (4)ACD/BCF (pH 5.5): 1.47; (5)ACD/BCF (pH 7.4): 1.35; (6)ACD/KOC (pH 5.5): 45.86; (7)ACD/KOC (pH 7.4): 42.14; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Polar Surface Area: 37.38 Å2; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 37.41 cm3; (13)Molar Volume: 111.7 cm3; (14)Polarizability: 14.83×10-24cm3; (15)Surface Tension: 50.8 dyne/cm; (16)Density: 1.477 g/cm3.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. Besides, this chemical may cause sensitisation by skin contact. When you are using it, wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc2c1NC(=O)C2=O
(2)InChI: InChI=1/C8H4FNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
(3)InChIKey: HGBGVEOXPHGSOS-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H4FNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
(5)Std. InChIKey: HGBGVEOXPHGSOS-UHFFFAOYSA-N
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