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CAS No.: | 18225-90-6 |
---|---|
Name: | 5-FLUORO-1H-BENZOTRIAZOLE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C6H4FN3 |
Molecular Weight: | 137.116 |
Synonyms: | 1H-Benzotriazole,5-fluoro- (8CI,9CI);Benzotriazole, 5-fluoro- (6CI);5-Fluoro-1H-benzo[d][1,2,3]triazole; |
Density: | 1.482 g/cm3 |
Boiling Point: | 280.881 °C at 760 mmHg |
Flash Point: | 123.672 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 41.57000 |
LogP: | 1.09700 |
4-fluoro-1,2-phenylenediamine
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% |
1-azido-2-bromo-4-fluorobenzene
5-fluoro-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
With n-butyllithium In tetrahydrofuran; hexane at -85 - 20℃; | 92% |
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% |
4-fluoro-1,2-phenylenediamine
B
5-fluoro-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
With acetic acid; sodium nitrite In water at 4 - 70℃; stereoselective reaction; |
4-fluoroaniline
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 |
2-bromo-4-fluoroaniline
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 |
Methyl phenyldiazoacetate
5-fluoro-1H-benzo[d][1,2,3]triazole
Conditions | Yield |
---|---|
With tert.-butylnitrite; p-benzoquinone In dichloromethane at 20℃; for 48h; Irradiation; | 86% |
4-tert-Butylstyrene
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 |
5-fluoro-1H-benzo[d][1,2,3]triazole
1,3-chlorobromopropane
Conditions | Yield |
---|---|
With potassium carbonate In MeCN at 20℃; for 72h; | 65% |
1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole
5-fluoro-1H-benzo[d][1,2,3]triazole
A
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
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% |
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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