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| CAS No.: | 1194-02-1 |
|---|---|
| Name: | 4-Fluorobenzonitrile |
| Article Data: | 298 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4FN |
| Molecular Weight: | 121.114 |
| Synonyms: | P-FLUOROBENZONITRILE |
| EINECS: | 214-784-9 |
| Density: | 1.15 g/cm3 |
| Melting Point: | 32-34 ºC |
| Boiling Point: | 189.6 ºC at 760 mmHg |
| Flash Point: | 65.6 ºC |
| Solubility: | Insoluble in water. |
| Appearance: | clear to white semi solid |
| Hazard Symbols: |
 Xn, T, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 36/37-36/37/39-26-36 |
| Transport Information: | UN 1325 4.1/PG 2 |
| PSA: | 23.79000 |
| LogP: | 1.69738 |
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| 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% |
| 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 | 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 |
| Conditions | Yield |
|---|---|
| In dichloromethane-d2 at 25℃; for 0.25h; Glovebox; | 99% |
| Conditions | Yield |
|---|---|
| In dichloromethane-d2 at 25℃; for 0.25h; Kinetics; Temperature; Glovebox; | 99% |
| Conditions | Yield |
|---|---|
| With tri-tert-butyl phosphine; [Pd2(dba)5]; zinc In tetrahydrofuran; acetonitrile at 70℃; for 2h; | 97% |
| 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% |
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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,
XiRisk 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
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