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4-Fluoroisoquinoline

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Name

4-Fluoroisoquinoline

EINECS N/A
CAS No. 394-67-2 Density 1.216g/cm3
PSA 12.89000 LogP 2.37390
Solubility N/A Melting Point 34 °C
Formula C9H6FN Boiling Point 239.7 °C at 760 mmHg
Molecular Weight 147.152 Flash Point 98.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 394-67-2 (4-Fluoroisoquinoline) Hazard Symbols N/A
Synonyms

4-Fluoroisoquinoline;

Article Data 15

4-Fluoroisoquinoline Synthetic route

1532-97-4

4-bromoisoquinoline

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
With potassium fluoride; C114H158O4P2Pd2; silver fluoride In tert-butyl methyl ether at 110℃; for 14h; Sealed tube;90%
Stage #1: 4-bromoisoquinoline With n-butyllithium In tetrahydrofuran at -65℃; for 0.5h;
Stage #2: With N-fluorobis(benzenesulfon)imide In tetrahydrofuran at -65℃; for 2h;
60%
Stage #1: 4-bromoisoquinoline With n-butyllithium In tetrahydrofuran; hexane at -65℃; for 1.5h; Cooling with acetone-dry ice;
Stage #2: With N-fluorobis(benzenesulfon)imide In tetrahydrofuran; hexane at -65℃; for 1h;
Stage #1: 4-bromoisoquinoline With n-butyllithium In tetrahydrofuran; hexane at -65℃; for 1.5h;
Stage #2: With N-fluorobis(benzenesulfon)imide In tetrahydrofuran; hexane at -65℃; for 2h;
Stage #3: With sodium hydrogencarbonate In water; ethyl acetate at 20℃; for 12h;
Stage #1: 4-bromoisoquinoline With n-butyllithium In tetrahydrofuran; hexane at -65℃; for 1.5h;
Stage #2: With N-fluorobis(benzenesulfon)imide In tetrahydrofuran; hexane at -65 - 20℃;
23687-25-4

4-aminoisoquinoline

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Stage #1: 4-aminoisoquinoline With lithium tetrafluoroborate; tert.-butylnitrite; trifluoroacetic acid In ethyl acetate at 60℃; Balz-Schiemann Reaction; Flow reactor;
Stage #2: With lithium tetrafluoroborate In ethyl acetate Flow reactor;
74%
Stage #1: 4-aminoisoquinoline With tetrafluoroboric acid; sodium nitrite In water at -10 - -8℃; for 1h;
Stage #2: In toluene at 90℃; for 1h;
8%
isoquinoline-4-diazonium-tetrafluoroborate

isoquinoline-4-diazonium-tetrafluoroborate

394-67-2

4-­fluoroisoquinoline

1532-97-4

4-bromoisoquinoline

133745-75-2

N-fluorobis(benzenesulfon)imide

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Stage #1: 4-bromoisoquinoline With n-butyllithium In tetrahydrofuran at -65℃; for 0.5h;
Stage #2: N-fluorobis(benzenesulfon)imide In tetrahydrofuran at -65 - 25℃; for 11.5h; Inert atmosphere;
491-30-5

1-isoquinolone

A

119-65-3

isoquinoline

B

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: Selectfluor / acetonitrile / 2.5 h / 20 °C / Inert atmosphere
2.1: trichlorophosphate / dichloromethane / 20 - 47 °C
2.2: 2 h / 65 - 67 °C
3.1: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme
Multi-step reaction with 3 steps
1: Selectfluor / acetonitrile / 2.5 h / 20 °C / Inert atmosphere
2: trichlorophosphate / dichloromethane / 20 - 47 °C
3: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme
Multi-step reaction with 4 steps
1: Selectfluor / acetonitrile / 2.5 h / 20 °C / Inert atmosphere
2: trichlorophosphate / dichloromethane / 20 - 47 °C
3: trichlorophosphate / 2.5 h / 66 - 68 °C
4: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme
Multi-step reaction with 4 steps
1: Selectfluor / acetonitrile / 2.5 h / 20 °C / Inert atmosphere
2: hydrogenchloride / dichloromethane; ethyl acetate / 6 h / 20 °C
3: trichlorophosphate / 2.5 h / 66 - 68 °C
4: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme

C10H10FNO2

A

119-65-3

isoquinoline

B

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: trichlorophosphate / dichloromethane / 20 - 47 °C
2: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme
Multi-step reaction with 3 steps
1: trichlorophosphate / dichloromethane / 20 - 47 °C
2: trichlorophosphate / 2.5 h / 66 - 68 °C
3: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme
Multi-step reaction with 3 steps
1: hydrogenchloride / dichloromethane; ethyl acetate / 6 h / 20 °C
2: trichlorophosphate / 2.5 h / 66 - 68 °C
3: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme

4-fluoroisoquinolin-1(2H)-one

A

119-65-3

isoquinoline

B

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: trichlorophosphate / 2.5 h / 66 - 68 °C
2: palladium 10% on activated carbon; hydrogen / ethanol / 20 °C / 760.05 Torr
View Scheme

1-chloro-4-fluoroisoquinoline

A

119-65-3

isoquinoline

B

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; under 760.051 Torr; Reagent/catalyst; Overall yield = 33 mg;
491-30-5

1-hydroxyisoquinoline

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: Selectfluor / acetonitrile; methanol / 3 h / Reflux
2: hydrogenchloride / water; ethyl acetate
3: trichlorophosphate / 3 h / Reflux
4: palladium on activated charcoal; sodium hydroxide; hydrogen / methanol; water / 3 h / 20 °C
View Scheme

4-fluoro-3-methoxyisoquinolin-1-ol

394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogenchloride / water; ethyl acetate
2: trichlorophosphate / 3 h / Reflux
3: palladium on activated charcoal; sodium hydroxide; hydrogen / methanol; water / 3 h / 20 °C
View Scheme

4-Fluoroisoquinoline Specification

The 4-Fluoroisoquinoline, with CAS registry number 394-67-2, has the systematic name of 4-fluoroisoquinoline. And the chemical formula of this chemical is C9H6FN. Its molecular weight is 147.149.

Physical properties of 4-Fluoroisoquinoline: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.28; (6)ACD/BCF (pH 7.4): 19.45; (7)ACD/KOC (pH 5.5): 288.62; (8)ACD/KOC (pH 7.4): 291.16; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 42.18 cm3; (15)Molar Volume: 120.9 cm3; (16)Polarizability: 16.72×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.216 g/cm3; (19)Flash Point: 98.8 °C; (20)Enthalpy of Vaporization: 45.73 kJ/mol; (21)Boiling Point: 239.7 °C at 760 mmHg; (22)Vapour Pressure: 0.061 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc2c1c(cccc1)cnc2
(2)InChI: InChI=1/C9H6FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
(3)InChIKey: VFFQGPWQVYUFLV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C9H6FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
(5)Std. InChIKey: VFFQGPWQVYUFLV-UHFFFAOYSA-N

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