• Name

  4-Fluorobenzonitrile

• EINECS 214-784-9
• CAS No. 1194-02-1
• Article Data298
• CAS DataBase
• Density 1.15 g/cm³
• Solubility Insoluble in water.
• Melting Point 32-34 ºC
• Formula C₇H₄FN
• Boiling Point 189.6 ºC at 760 mmHg
• Molecular Weight 121.114
• Flash Point 65.6 ºC
• Transport Information UN 1325 4.1/PG 2
• Appearance clear to white semi solid
• Safety 36/37-36/37/39-26-36
• Risk Codes 20/21/22-36/37/38
• Molecular Structure
• Hazard Symbols Xn,T,Xi
• Synonyms P-FLUOROBENZONITRILE
• PSA 23.79000
• LogP 1.69738

Synthetic route

824-75-9

p-fluorobenzamide

1194-02-1

4-fluorobenzonitrile

Conditions

Conditions	Yield
With N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide; copper(l) chloride In toluene at 100℃; for 24h;	99%
With uranyl nirate hexahydrate; N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide In 1,2-dimethoxyethane at 100℃; for 24h;	96%
With iron(II) chloride tetrahydrate; N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide In tetrahydrofuran at 70℃; for 2h;	94%

459-56-3

4-fluorobenzylic alcohol

1194-02-1

4-fluorobenzonitrile

Conditions

Conditions	Yield
Stage #1: 4-fluorobenzylic alcohol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; iodine In dichloromethane at 20℃; for 1h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere;	99%
Stage #1: 4-fluorobenzylic alcohol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; iodine In dichloromethane at 20℃; for 1h; Stage #2: With ammonium hydroxide In dichloromethane at 20℃; for 2h; Reagent/catalyst;	99%
With ammonia; oxygen In tert-Amyl alcohol; water at 100℃; under 3750.38 Torr; for 5h; Autoclave; High pressure;	99%

1321909-48-1

C13H22FNOSi2

1194-02-1

4-fluorobenzonitrile

Conditions

Conditions	Yield
With N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide; copper(l) chloride In toluene at 100℃; for 24h;	99%
With iron(II) chloride tetrahydrate

7677-24-9

trimethylsilyl cyanide

C22H32AuF2NP(1+)*F6Sb(1-)

1194-02-1

4-fluorobenzonitrile

Conditions

Conditions	Yield
In dichloromethane-d2 at 25℃; for 0.25h; Glovebox;	99%

7677-24-9

trimethylsilyl cyanide

C37H48AuF2NP(1+)*BF4(1-)

1194-02-1

4-fluorobenzonitrile

Conditions

Conditions	Yield
In dichloromethane-d2 at 25℃; for 0.25h; Kinetics; Temperature; Glovebox;	99%

773837-37-9

sodium cyanide

460-00-4

1-Bromo-4-fluorobenzene

1194-02-1

4-fluorobenzonitrile

Conditions

Conditions	Yield
With tri-tert-butyl phosphine; [Pd2(dba)5]; zinc In tetrahydrofuran; acetonitrile at 70℃; for 2h;	97%

459-23-4

4-fluorobenzaldoxime

1194-02-1

4-fluorobenzonitrile

Conditions

Conditions	Yield
With 1,2,3-Benzotriazole; thionyl chloride In dichloromethane for 0.25h; Ambient temperature;	96%
With oxalyl dichloride; Tropone; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 50℃; for 0.166667h; Schlenk technique; Inert atmosphere;	93%
With N,N,N',N'-tetrachlorobenzene-1,3-disulphonamide; triphenylphosphine In dichloromethane at 20℃; Reagent/catalyst;	92%

4-Fluorobenzonitrile Consensus Reports

4-Fluorobenzonitrile Specification

1. Introduction of 4-Fluorobenzonitrile
4-Fluorobenzonitrile, its Synonyms are p-Cyanofluorobenzene ; p-Fluorobenzonitrile; Benzonitrile, 4-fluoro-; Benzonitrile, p-fluoro-. It is white crystalline low melting solid.

2. Properties of 4-Fluorobenzonitrile
Melting Point: 32-34 °C(lit.)
Index of Refraction: 1.511
Molar Refractivity: 31.43 cm³
Molar Volume: 104.9 cm³
Polarizability: 12.46×10^-24 cm³
Surface Tension: 37.9 dyne/cm
Density: 1.15 g/cm³
Flash Point: 65.6 °C
Enthalpy of Vaporization: 42.59 kJ/mol
Boiling Point: 189.6 °C at 760 mmHg
Vapour Pressure of 4-Fluorobenzonitrile (CAS NO.1194-02-1): 0.564 mmHg at 25 °C

3. Structure Descriptors of 4-Fluorobenzonitrile
SMILES: c1(ccc(F)cc1)C#N
InChI: InChI=1/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
EINECS: 214-784-9
Classification Code: Drug / Therapeutic Agent

4. Toxicity of 4-Fluorobenzonitrile

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1gm/kg (1000mg/kg)		Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986.
mouse	LD50	oral	> 300mg/kg (300mg/kg)		Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978.

5. Safety Information of 4-Fluorobenzonitrile
Moderately toxic by ingestion. Mildly toxic by intraperitoneal route. When heated to decomposition it emits toxic vapors of CN⁻ and F⁻.
Hazard Codes: Xn,T,Xi
Risk Statements: 20/21/22-36/37/38 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36/37-36/37/39-26-36 
S36/37:Wear suitable protective clothing and gloves. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
RIDADR: UN 1325 4.1/PG 2
WGK Germany: 3
RTECS: DI4368500
Hazard Note: Toxic
TSCA: T
HazardClass: 6.1
PackingGroup of 4-Fluorobenzonitrile: III