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Cas Database |
| Name |
4-Fluorothiophenol |
EINECS | 206-737-6 |
| CAS No. | 371-42-6 | Density | 1.206 g/cm3 |
| PSA | 38.80000 | LogP | 2.11440 |
| Solubility | Not miscible or difficult to mix in water. | Melting Point |
43-46 °C |
| Formula | C6H5FS | Boiling Point | 162.3 °C at 760 mmHg |
| Molecular Weight | 128.17 | Flash Point | 56.3 °C |
| Transport Information | UN 3336 3/PG 3 | Appearance | clear colorless to light yellow liquid |
| Safety | 26-36-45-16-7/9 | Risk Codes | 10-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, F
|
| Synonyms |
Benzenethiol,p-fluoro- (7CI,8CI);(4-Fluorophenyl)thiol;4-Fluorobenzenethiol;4-Fluorophenyl mercaptan;NSC 77081;p-Fluorobenzenethiol;p-Fluorothiophenol; |
Article Data | 33 |
4-Fluorothiophenol Synthetic route
| Conditions | Yield |
|---|---|
| In water; isopropyl alcohol | 98.5% |
| 98.5% | |
| With sodium tetrahydroborate In water; isopropyl alcohol | 96.5% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; thiourea; L-proline; sodium t-butanolate In dimethyl sulfoxide at 90℃; for 24h; Inert atmosphere; | 97% |
| Stage #1: 4-fluoro-1-iodobenzene With copper(l) iodide; potassium carbonate; sulfur In N,N-dimethyl-formamide at 90℃; for 8h; Inert atmosphere; Stage #2: With sodium tetrahydroborate In N,N-dimethyl-formamide at 40℃; Inert atmosphere; Cooling with ice; | 88% |
- 72050-06-7
p-Fluorophenylsulfenyl methyl thiocarbonate
A
- 371-42-6
4-Fluorothiophenol
B
- 3878-45-3
triphenylphosphine sulfide
C
- 791-28-6
Triphenylphosphine oxide
| Conditions | Yield |
|---|---|
| With triphenylphosphine In benzene Mechanism; Ambient temperature; | A 90% B 6% C 94% |
| Conditions | Yield |
|---|---|
| With 6% Pd/C; iodine; triphenylphosphine; isopropyl alcohol for 10h; Reflux; | 92% |
| Conditions | Yield |
|---|---|
| With formic acid; 6% Pd/C; triphenylphosphine at 60℃; for 8h; | 90% |
| With potassium formate at 200℃; for 7h; neat (no solvent); | 80% |
| With sulfuric acid; zinc | |
| With phosphorus; iodine |
| Conditions | Yield |
|---|---|
| With ammonium formate at 100 - 200℃; for 7h; neat (no solvent); | 82% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin In water for 24h; Heating; | 78% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-Bromo-4-fluorobenzene With water; caesium carbonate; sodium thiosulfate; bis(dibenzylideneacetone)-palladium(0); XPhos In toluene; tert-butyl alcohol at 80℃; for 24h; Inert atmosphere; Stage #2: With hydrogenchloride; zinc In water for 1h; Cooling with ice; | 73% |
| With diethyl ether; sulfur; magnesium Kochen des Reaktionsprodukts mit Zink und wss. HCl; | |
| (i) Mg, (ii) sulfur, (iii) Zn, aq. HCl; Multistep reaction; |
- 352-33-0
1-Chloro-4-fluorobenzene
A
- 462-06-6
fluorobenzene
B
- 70060-12-7
5-fluorobenzo[b]thiophene
C
- 371-42-6
4-Fluorothiophenol
D
- 404-38-6
4,4'-difluorodiphenyl sulfide
| Conditions | Yield |
|---|---|
| With hydrogen sulfide at 700℃; for 1.5h; Product distribution; Kinetics; Further Variations:; Temperatures; Reagents; Substitution; Reduction; | A n/a B n/a C 18% D 28% |
| Conditions | Yield |
|---|---|
| at 20℃; Rate constant; pH=11; |
4-Fluorothiophenol Chemical Properties
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IUPAC Name: 4-Fluorobenzenethiol
Canonical SMILES: C1=CC(=CC=C1F)S
InChI: InChI=1S/C6H5FS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey: OKIHXNKYYGUVTE-UHFFFAOYSA-N
Molecular Weight: 128.167303 [g/mol]
Molecular Formula: C6H5FS
XLogP3: 2.3
H-Bond Donor: 0
H-Bond Acceptor: 1
EINECS: 206-737-6
storage temp.: Flammables area
Sensitive: Stench
Appearance: clear colorless to light yellow liquid
Melting Point: 43-46 °C
Index of Refraction: 1.561
Molar Refractivity: 34.42 cm3
Molar Volume: 106.2 cm3
Surface Tension: 37.4 dyne/cm
Density: 1.206 g/cm3
Flash Point: 56.3 °C
Enthalpy of Vaporization: 38.24 kJ/mol
Boiling Point: 162.3 °C at 760 mmHg
Vapour Pressure: 2.85 mmHg at 25 °C
Product Categories of Benzenethiol,4-fluoro- (CAS NO.371-42-6): Fluorobenzene; Phenol & Thiophenol & Mercaptan; Miscellaneous
4-Fluorothiophenol Safety Profile
Hazard Codes: 
Xi,
F
Risk Statements: 10-36/37/38
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-45-16-7/9
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S16:Keep away from sources of ignition.
S7:Keep container tightly closed.
S9:Keep container in a well-ventilated place.
RIDADR: UN 3336 3/PG 3
WGK Germany: 3
Hazard Note: Irritant/Stench
HazardClass: 3
PackingGroup of Benzenethiol,4-fluoro- (CAS NO.371-42-6): III
4-Fluorothiophenol Specification
Benzenethiol,4-fluoro- (CAS NO.371-42-6), its Synonyms are 4-Fluorothiophenol ; 4-Mercaptofluorobenzene ; Benzenethiol,p-fluoro- (7CI,8CI) ; 4-Fluorophenyl mercaptan ; p-Fluorobenzenethiol ; p-Fluorothiophenol .
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