CAS No.18225-90-6,5-FLUORO-1H-BENZOTRIAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	18225-90-6
Name:	5-FLUORO-1H-BENZOTRIAZOLE
Article Data:	9

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

Synthetic route

: 367-31-7
4-fluoro-1,2-phenylenediamine

: 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole

Conditions

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

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane at -85 - 20℃;	92%

: 4-fluoro-2-(trimethylsilyl)phenyl trifluoromethanesulfonate

: 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole

Conditions

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

A: 6-fluoro-1H-benzotriazole

B: 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole

Conditions

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

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

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

: methyl 2-(5-fluoro-1H-benzo[d][1,2,3]triazol-1-yl)-2-phenylacetate

Conditions

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

A: 2-(1-(4-tert-butylphenyl)vinyl)-5-fluoro-2H-benzo[d][1,2,3]triazole

B: 1-(1-(4-tert-butylphenyl)vinyl)-5-fluorobenzo[d][1,2,3]triazole

Conditions

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

...Expand

: 18225-90-6
5-fluoro-1H-benzo[d][1,2,3]triazole

: 109-70-6
1,3-chlorobromopropane

: 1-(3-chloropropyl)-5-fuloro-1H-benzo[d]-[1,2,3]triazole

Conditions

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

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 40 - 80℃;	A 14.9% B 35.7%

...Expand

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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