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- 1H-Benzotriazole,6-fluoro-
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Cas Database |
| Name |
1H-Benzotriazole,6-fluoro- |
EINECS | N/A |
| CAS No. | 18225-90-6 | Density | 1.482 g/cm3 |
| PSA | 41.57000 | LogP | 1.09700 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C6H4FN3 | Boiling Point | 280.881 °C at 760 mmHg |
| Molecular Weight | 137.116 | Flash Point | 123.672 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | 22 | |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
1H-Benzotriazole,5-fluoro- (8CI,9CI);Benzotriazole, 5-fluoro- (6CI);5-Fluoro-1H-benzo[d][1,2,3]triazole; |
Article Data | 9 |
1H-Benzotriazole,6-fluoro- Synthetic route
- 367-31-7
4-fluoro-1,2-phenylenediamine
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| With tert.-butylnitrite In acetonitrile at 27 - 29℃; for 0.25h; | 95% |
| With acetic acid; sodium nitrite In water at 0 - 20℃; | 85% |
| With acetic acid; sodium nitrite In water at 20℃; Cooling with ice; | 85% |
| With acetic acid; sodium nitrite In water at 4 - 50℃; | 60% |
- 85862-81-3
1-azido-2-bromo-4-fluorobenzene
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; hexane at -85 - 20℃; | 92% |
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| With sodium azide; 18-crown-6 ether; cesium fluoride In acetonitrile at 70℃; for 12h; Inert atmosphere; | 50% |
- 367-31-7
4-fluoro-1,2-phenylenediamine
B
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| With acetic acid; sodium nitrite In water at 4 - 70℃; stereoselective reaction; |
- 371-40-4
4-fluoroaniline
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / dichloromethane / 0 - 5 °C / Schlenk technique; Inert atmosphere 2.1: sulfuric acid / water / Heating 2.2: 1 h / 0 - 5 °C 2.3: 4 h / 10 - 20 °C 3.1: n-butyllithium / tetrahydrofuran; hexane / -85 - 20 °C View Scheme |
- 1003-98-1
2-bromo-4-fluoroaniline
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sulfuric acid / water / Heating 1.2: 1 h / 0 - 5 °C 1.3: 4 h / 10 - 20 °C 2.1: n-butyllithium / tetrahydrofuran; hexane / -85 - 20 °C View Scheme |
- 22979-35-7
Methyl phenyldiazoacetate
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| With tert.-butylnitrite; p-benzoquinone In dichloromethane at 20℃; for 48h; Irradiation; | 86% |
- 1746-23-2
4-tert-Butylstyrene
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
| Conditions | Yield |
|---|---|
| Stage #1: 4-tert-Butylstyrene; 5-fluoro-1H-benzo[d][1,2,3]triazole With N-iodo-succinimide In chloroform at 30℃; for 0.0833333h; Stage #2: With potassium carbonate In methanol for 12h; Reflux; Overall yield = 80 %; regioselective reaction; | A 75% B n/a |
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
- 109-70-6
1,3-chlorobromopropane
| Conditions | Yield |
|---|---|
| With potassium carbonate In MeCN at 20℃; for 72h; | 65% |
- 86386-76-7, 123632-22-4, 141113-42-0, 150024-48-9
1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole
- 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole
A
- 1228885-19-5
2-(2,4-difluorophenyl)-1-(6-fluoro-1H-benzo[d][1,2,3]-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
B
- 1228885-18-4
2-(2,4-difluorophenyl)-1-(5-fluoro-1H-benzo[d][1,2,3]-triazol-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 40 - 80℃; | A 14.9% B 35.7% |
1H-Benzotriazole,6-fluoro- Specification
The 1H-Benzotriazole,6-fluoro-, with the CAS registry number 18225-90-6, is also known as 1H-1,2,3-benzotriazole, 5-fluoro-. This chemical's molecular formula is C6H4FN3 and molecular weight is 137.1145. Its systematic name is called 5-fluoro-2H-benzotriazole.
Physical properties of 1H-Benzotriazole,6-fluoro-: (1)ACD/LogP: 1.20; (2)ACD/LogD (pH 5.5): 1.19; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 4.73; (5)ACD/BCF (pH 7.4): 3.07; (6)ACD/KOC (pH 5.5): 105.67; (7)ACD/KOC (pH 7.4): 68.48; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Index of Refraction: 1.673; (11)Molar Refractivity: 34.7 cm3; (12)Molar Volume: 92.5 cm3; (13)Surface Tension: 68.4 dyne/cm; (14)Density: 1.481 g/cm3; (15)Flash Point: 123.7 °C; (16)Enthalpy of Vaporization: 51.96 kJ/mol; (17)Boiling Point: 280.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00368 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc2nnnc2c1
(2)InChI: InChI=1/C6H4FN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
(3)InChIKey: SYGGDXKMRDPIKQ-UHFFFAOYAG
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