Product Name

  • Name

    4-Fluoroisoquinoline

  • EINECS
  • CAS No. 394-67-2
  • Article Data15
  • CAS DataBase
  • Density 1.216g/cm3
  • Solubility
  • 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
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 394-67-2 (4-Fluoroisoquinoline)
  • Hazard Symbols
  • Synonyms 4-Fluoroisoquinoline;
  • PSA 12.89000
  • LogP 2.37390

Synthetic route

4-bromoisoquinoline
1532-97-4

4-bromoisoquinoline

4-­fluoroisoquinoline
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℃;
4-aminoisoquinoline
23687-25-4

4-aminoisoquinoline

4-­fluoroisoquinoline
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

4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4-bromoisoquinoline
1532-97-4

4-bromoisoquinoline

N-fluorobis(benzenesulfon)imide
133745-75-2

N-fluorobis(benzenesulfon)imide

4-­fluoroisoquinoline
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;
1-isoquinolone
491-30-5

1-isoquinolone

A

isoquinoline
119-65-3

isoquinoline

B

4-­fluoroisoquinoline
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

C10H10FNO2

A

isoquinoline
119-65-3

isoquinoline

B

4-­fluoroisoquinoline
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

4-fluoroisoquinolin-1(2H)-one

A

isoquinoline
119-65-3

isoquinoline

B

4-­fluoroisoquinoline
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

1-chloro-4-fluoroisoquinoline

A

isoquinoline
119-65-3

isoquinoline

B

4-­fluoroisoquinoline
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;
1-hydroxyisoquinoline
491-30-5

1-hydroxyisoquinoline

4-­fluoroisoquinoline
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

4-fluoro-3-methoxyisoquinolin-1-ol

4-­fluoroisoquinoline
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-fluoroisoquinolin-1-ol

4-fluoroisoquinolin-1-ol

4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

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

1-chloro-4-fluoroisoquinoline

4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
With palladium on activated charcoal; hydrogen; sodium hydroxide In methanol; water at 20℃; for 3h;
1-bromoisoquinoline
1532-71-4

1-bromoisoquinoline

4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-fluorobis(benzenesulfon)imide / acetonitrile / 6 h / 60 °C
2: hydrogen / water; methanol / 6 h / 20 °C / Flow reactor; Alkaline conditions
View Scheme
1-­bromo-4-fluoroisoquinoline
1421517-86-3

1-­bromo-4-fluoroisoquinoline

4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

Conditions
ConditionsYield
With hydrogen In methanol; water at 20℃; for 6h; Temperature; Flow reactor; Alkaline conditions;
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4-fluoroisoquinoline sulfate
906820-09-5

4-fluoroisoquinoline sulfate

Conditions
ConditionsYield
With sulfuric acid In acetone at 0 - 10℃; for 2h; Inert atmosphere; Large scale reaction;99%
With sulfuric acid In acetone at 0 - 10℃; for 2h;98.8%
With sulfuric acid In acetone at -5℃; for 2h; Temperature;
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4­-fluoroisoquinoline N­-oxide
1008-32-8

4­-fluoroisoquinoline N­-oxide

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 20℃; for 14h;88%
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

1-phenylcyclopropan-1-ol
29526-96-3

1-phenylcyclopropan-1-ol

3-(4-fluoroisoquinolin-1-yl)-1-phenylpropan-1-one

3-(4-fluoroisoquinolin-1-yl)-1-phenylpropan-1-one

Conditions
ConditionsYield
With dipotassium peroxodisulfate In water; dimethyl sulfoxide at 70℃; for 12h; Inert atmosphere;68%
2-methyltetrahydrofuran
96-47-9

2-methyltetrahydrofuran

4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4-fluoro-1-(5-methyltetrahydrofuran-2-yl)isoquinoline

4-fluoro-1-(5-methyltetrahydrofuran-2-yl)isoquinoline

Conditions
ConditionsYield
With C24H42N3(1+)*ClO4(1-); lithium perchlorate; acetic acid; trifluoroacetic acid In acetonitrile at 20℃; for 36h; Irradiation; Electrochemical reaction; Inert atmosphere; regioselective reaction;61%
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

A

C9H5ClFNO2S*ClH
1334294-10-8

C9H5ClFNO2S*ClH

B

4-fluoroisoquinoline-5-sulfonyl chloride hydrochloride
906820-08-4

4-fluoroisoquinoline-5-sulfonyl chloride hydrochloride

Conditions
ConditionsYield
Stage #1: 4-­fluoroisoquinoline With sulfuric acid at 10 - 40℃; for 0.5h;
Stage #2: With sulfur trioxide at 20 - 45℃; for 12h;
Stage #3: With hydrogenchloride; thionyl chloride; sodium hydrogencarbonate Product distribution / selectivity; more than 3 stages;		A n/a
B 55%
With chlorosulfonic acid Inert atmosphere;A 24 %Chromat.
B 13 %Chromat.
Multi-step reaction with 2 steps
1.1: sulfuric acid / acetone / 2 h / 0 - 10 °C / Inert atmosphere; Large scale reaction
2.1: sulfur trioxide / ethyl acetate / 19 h / 30 °C / Inert atmosphere; Large scale reaction
2.2: 7 h / 30 - 70 °C / Inert atmosphere
2.3: 1 h / 35 °C / Inert atmosphere
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

1-iodocyclohexane
626-62-0

1-iodocyclohexane

1-cyclohexyl-4-fluoroisoquinoline

1-cyclohexyl-4-fluoroisoquinoline

Conditions
ConditionsYield
With tert-butyl peroxyacetate; [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; trifluoroacetic acid In acetonitrile at 20℃; for 24h; Inert atmosphere; Sealed tube; Irradiation;49%
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

1,3-dioxoisoindolin-2-yl cyclohexanecarboxylate

1,3-dioxoisoindolin-2-yl cyclohexanecarboxylate

1-cyclohexyl-4-fluoroisoquinoline

1-cyclohexyl-4-fluoroisoquinoline

Conditions
ConditionsYield
With tetrakis(acetonitrile)copper(I)tetrafluoroborate; 2.9-dimethyl-1,10-phenanthroline; zinc trifluoromethanesulfonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In N,N-dimethyl acetamide for 24h; Inert atmosphere; Irradiation;18%
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4-fluoro-5-nitroisoquinoline
928664-13-5

4-fluoro-5-nitroisoquinoline

Conditions
ConditionsYield
Stage #1: 4-­fluoroisoquinoline With sulfuric acid; potassium nitrate at -5 - 5℃; for 1h;
Stage #2: With ammonia In water pH=8;
With sulfuric acid; potassium nitrate In water at -5 - 0℃; for 1h;
Stage #1: 4-­fluoroisoquinoline With sulfuric acid; potassium nitrate at -5 - 5℃;
Stage #2: With ammonia In water pH=8; Cooling with ice;
With sulfuric acid; nitric acid at 0 - 20℃; for 3h;23 g
With sulfuric acid; potassium nitrate at 25℃; for 12h; Inert atmosphere;5 g
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

(S)-(-)-4-fluoro-N-(1-hydroxypropan-2-yl)isoquinoline-5-sulfonamide
223644-12-0

(S)-(-)-4-fluoro-N-(1-hydroxypropan-2-yl)isoquinoline-5-sulfonamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sulfuric acid / acetone / 2 h / 0 - 10 °C / Inert atmosphere; Large scale reaction
2.1: sulfur trioxide / ethyl acetate / 19 h / 30 °C / Inert atmosphere; Large scale reaction
2.2: 7 h / 30 - 70 °C / Inert atmosphere
2.3: 1 h / 35 °C / Inert atmosphere
3.1: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
View Scheme
Multi-step reaction with 2 steps
1: chlorosulfonic acid / Inert atmosphere
2: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

A

C12H11FN2O2S

C12H11FN2O2S

B

C13H15FN2O5S2

C13H15FN2O5S2

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sulfuric acid / acetone / 2 h / 0 - 10 °C / Inert atmosphere; Large scale reaction
2.1: sulfur trioxide / ethyl acetate / 19 h / 30 °C / Inert atmosphere; Large scale reaction
2.2: 7 h / 30 - 70 °C / Inert atmosphere
2.3: 1 h / 35 °C / Inert atmosphere
3.1: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
4.1: triethylamine / tetrahydrofuran / -10 - 0 °C / Inert atmosphere; Large scale reaction
View Scheme
Multi-step reaction with 3 steps
1: chlorosulfonic acid / Inert atmosphere
2: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
3: triethylamine / tetrahydrofuran / -10 - 0 °C / Inert atmosphere; Large scale reaction
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

(S)-4-fluoro-N-[1-(3-hydroxypropylamino)propan-2-yl]isoquinoline-5-sulfonamide oxalate

(S)-4-fluoro-N-[1-(3-hydroxypropylamino)propan-2-yl]isoquinoline-5-sulfonamide oxalate

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: sulfuric acid / acetone / 2 h / 0 - 10 °C / Inert atmosphere; Large scale reaction
2.1: sulfur trioxide / ethyl acetate / 19 h / 30 °C / Inert atmosphere; Large scale reaction
2.2: 7 h / 30 - 70 °C / Inert atmosphere
2.3: 1 h / 35 °C / Inert atmosphere
3.1: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
4.1: methanesulfonyl chloride; triethylamine / tetrahydrofuran / 20 h / -10 - 0 °C / Inert atmosphere; Large scale reaction
4.2: 0 - 25 °C / Inert atmosphere; Large scale reaction
4.3: 0.58 h / 75 °C / Inert atmosphere; Large scale reaction
View Scheme
Multi-step reaction with 3 steps
1.1: chlorosulfonic acid / Inert atmosphere
2.1: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
3.1: methanesulfonyl chloride; triethylamine / tetrahydrofuran / 20 h / -10 - 0 °C / Inert atmosphere; Large scale reaction
3.2: 0 - 25 °C / Inert atmosphere; Large scale reaction
3.3: 0.58 h / 75 °C / Inert atmosphere; Large scale reaction
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4-fluoro-5-[[(2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl]sulfonyl]isoquinoline hydrochloride
223644-02-8

4-fluoro-5-[[(2S)-hexahydro-2-methyl-1H-1,4-diazepin-1-yl]sulfonyl]isoquinoline hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: sulfuric acid / acetone / 2 h / 0 - 10 °C / Inert atmosphere; Large scale reaction
2.1: sulfur trioxide / ethyl acetate / 19 h / 30 °C / Inert atmosphere; Large scale reaction
2.2: 7 h / 30 - 70 °C / Inert atmosphere
2.3: 1 h / 35 °C / Inert atmosphere
3.1: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
4.1: methanesulfonyl chloride; triethylamine / tetrahydrofuran / 20 h / -10 - 0 °C / Inert atmosphere; Large scale reaction
4.2: 0 - 25 °C / Inert atmosphere; Large scale reaction
4.3: 0.58 h / 75 °C / Inert atmosphere; Large scale reaction
5.1: potassium carbonate / dichloromethane; water / 1 h / 20 °C / Inert atmosphere; Large scale reaction
5.2: 0.5 h / 25 °C / Inert atmosphere; Large scale reaction
5.3: 5 - 15 °C / Inert atmosphere; Large scale reaction
View Scheme
Multi-step reaction with 4 steps
1.1: chlorosulfonic acid / Inert atmosphere
2.1: triethylamine / dichloromethane / -10 - 20 °C / Inert atmosphere; Large scale reaction
3.1: methanesulfonyl chloride; triethylamine / tetrahydrofuran / 20 h / -10 - 0 °C / Inert atmosphere; Large scale reaction
3.2: 0 - 25 °C / Inert atmosphere; Large scale reaction
3.3: 0.58 h / 75 °C / Inert atmosphere; Large scale reaction
4.1: potassium carbonate / dichloromethane; water / 1 h / 20 °C / Inert atmosphere; Large scale reaction
4.2: 0.5 h / 25 °C / Inert atmosphere; Large scale reaction
4.3: 5 - 15 °C / Inert atmosphere; Large scale reaction
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

A

4-fluoroisoquinoline-5-sulfonic acid
906820-10-8

4-fluoroisoquinoline-5-sulfonic acid

B

4-fluoroisoquinoline-8-sulfonic acid
1334294-09-5

4-fluoroisoquinoline-8-sulfonic acid

Conditions
ConditionsYield
With sulfuric acid; sulfur trioxide at 30℃; for 4h; Inert atmosphere;
Multi-step reaction with 2 steps
1: sulfuric acid / acetone / 2 h / 0 - 10 °C / Inert atmosphere; Large scale reaction
2: sulfur trioxide / 19 h / 30 °C / Inert atmosphere
View Scheme
With phosphotungstic acid; sulfuric acid; sulfur trioxide at 30℃; for 3h; Reagent/catalyst; Temperature;
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4-fluoro-5-isoquinolinesulfonyl chloride
194032-33-2

4-fluoro-5-isoquinolinesulfonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: sulfuric acid; potassium nitrate / 12 h / 25 °C / Inert atmosphere
2.1: zinc; ammonium chloride / water; tetrahydrofuran / 5 h / 25 °C / Inert atmosphere
3.1: hydrogenchloride; sodium nitrate / water / 1 h / -15 °C / Inert atmosphere
3.2: 2 h / -5 - 0 °C
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

A

4-fluoro-5-isoquinolinesulfonyl chloride
194032-33-2

4-fluoro-5-isoquinolinesulfonyl chloride

B

C9H5ClFNO2S

C9H5ClFNO2S

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sulfuric acid / acetone / 2 h / 0 - 10 °C / Inert atmosphere; Large scale reaction
2.1: sulfur trioxide / 19 h / 30 °C / Inert atmosphere; Large scale reaction
2.2: 7 h / 30 - 70 °C / Inert atmosphere
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

1-­bromo-4-fluoroisoquinoline
1421517-86-3

1-­bromo-4-fluoroisoquinoline

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 14 h / 0 - 20 °C
2.1: tetrabutylammomium bromide / dichloromethane / 0.17 h / 20 °C / Inert atmosphere; Molecular sieve
2.2: 20 °C / Inert atmosphere
View Scheme
4-­fluoroisoquinoline
394-67-2

4-­fluoroisoquinoline

4-fluoroisoquinoline-5-amine
928664-14-6

4-fluoroisoquinoline-5-amine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid; potassium nitrate / 12 h / 25 °C / Inert atmosphere
2: zinc; ammonium chloride / water; tetrahydrofuran / 5 h / 25 °C / Inert atmosphere
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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