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| CAS No.: | 461-84-7 |
|---|---|
| Name: | 4-(Trifluoromethylthio)phenol |
| Article Data: | 24 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5F3OS |
| Molecular Weight: | 194.177 |
| Synonyms: | Phenol,p-[(trifluoromethyl)thio]- (7CI,8CI);4-Trifluoromethylmercaptophenol;4-Trifluoromethylsulfanylphenol;p-[(Trifluoromethyl)thio]phenol; |
| EINECS: | 620-583-0 |
| Density: | 1.45 g/cm3 |
| Melting Point: | 57-60 °C(lit.) |
| Boiling Point: | 170.4 °C at 760 mmHg |
| Flash Point: | 56.9 °C |
| Appearance: | Colorless or primrose yellow crystal |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 45.53000 |
| LogP: | 3.00410 |
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- 75-63-8
Bromotrifluoromethane
- 15015-57-3
bis(4-hydroxyphenyl)disulfide
- 461-84-7
(4-trifluoromethylthio)phenol
| Conditions | Yield |
|---|---|
| With disodium hydrogenphosphate; rongalite In water; N,N-dimethyl-formamide at 20℃; under 9000.9 Torr; for 2.5h; | 86% |
| Conditions | Yield |
|---|---|
| Stage #1: N,4-dimethyl-N-[(trifluoromethyl)-sulfanyl]benzene-1-sulfonamide; phenol In 1,2-dichloro-ethane at 20℃; for 0.0166667h; Sealed tube; Stage #2: With trifluorormethanesulfonic acid In 1,2-dichloro-ethane at 80℃; for 18h; Sealed tube; | 82% |
| With trifluorormethanesulfonic acid In 1,2-dichloro-ethane at 80℃; for 18h; Sealed tube; | 82% |
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid; bis(4-methoxyphenyl)selenide In chloroform at 20℃; for 0.5h; Reagent/catalyst; | 81% |
| With trifluorormethanesulfonic acid In dichloromethane at 60℃; for 8h; Schlenk technique; | 75% |
| With methanesulfonic acid In dichloromethane at 60℃; for 8h; Reagent/catalyst; Solvent; Temperature; Green chemistry; | 75% |
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid In dichloromethane at 20℃; Reagent/catalyst; regioselective reaction; | 77% |
| Conditions | Yield |
|---|---|
| With uranyl acetate monohydrate; water; trifluoroacetic acid for 60h; Irradiation; Inert atmosphere; | 73% |
| Conditions | Yield |
|---|---|
| With dipotassium peroxodisulfate; silver nitrate In water; acetonitrile at 80℃; for 24h; Inert atmosphere; | 72% |
| With tetrabutylammonium tetrafluoroborate; sodium bromide In acetonitrile at 20℃; for 10h; Electrolysis; Inert atmosphere; | 16% |
- 15223-20-8
1-methyl-4-{[(trifluoromethyl)sulfanyl]sulfonyl}benzene
- 123-30-8
4-amino-phenol
- 461-84-7
(4-trifluoromethylthio)phenol
| Conditions | Yield |
|---|---|
| Stage #1: 4-amino-phenol With tetrafluoroboric acid In water Stage #2: With sodium nitrite In water at 0 - 25℃; for 0.5h; Stage #3: 1-methyl-4-{[(trifluoromethyl)sulfanyl]sulfonyl}benzene With dichlorotris( 1,10-phenanthroline)ruthenium(II) hydrate In dimethyl sulfoxide at 25℃; for 16h; Irradiation; Inert atmosphere; | 53% |
- 653578-27-9
(4-(allyloxy)phenyl)(trifluoromethyl)sulfane
- 461-84-7
(4-trifluoromethylthio)phenol
| Conditions | Yield |
|---|---|
| Stage #1: (4-(allyloxy)phenyl)(trifluoromethyl)sulfane With C12H37NiP4(1+)*C2F6NO4S2(1-) In tetrahydrofuran at 20℃; for 0.5h; Glovebox; Schlenk technique; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In tetrahydrofuran for 15h; Glovebox; Schlenk technique; Reflux; Inert atmosphere; | 34% |
- 3774-52-5
4-thiocyanato-phenol
- 2923-16-2
potassium trifluoroacetate
- 461-84-7
(4-trifluoromethylthio)phenol
| Conditions | Yield |
|---|---|
| With iron(II) chloride In N,N-dimethyl-formamide at 140℃; for 16h; Inert atmosphere; | 29% |
| Conditions | Yield |
|---|---|
| In ammonia Irradiation; | |
| With tris(2,2'-bipyridyl)ruthenium dichloride; triethylamine In acetonitrile at 20℃; for 1h; Time; Irradiation; |
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Chemistry
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IUPAC Name: 4-(Trifluoromethylsulfanyl)phenol
Canonical SMILES: C1=CC(=CC=C1O)SC(F)(F)F
InChI: InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N
Molecular Weight: 194.17421 [g/mol]
Molecular Formula: C7H5F3OS
XLogP3-AA: 3.3
H-Bond Donor: 1
H-Bond Acceptor: 4
Product Categories: Aromatic Phenols; Organic Building Blocks; Sulfides / Disulfides; Sulfur Compounds
Sensitive: Stench
Index of Refraction: 1.529
Molar Refractivity: 41.28 cm3
Molar Volume: 133.8 cm3
Surface Tension: 39.2 dyne/cm
Density: 1.45 g/cm3
Flash Point: 56.9 °C
Enthalpy of Vaporization: 42.36 kJ/mol
Boiling Point: 170.4 °C at 760 mmHg
Vapour Pressure: 1.11 mmHg at 25 °C
Appearance: Colorless or primrose yellow crystal
Melting Point of Phenol,4-[(trifluoromethyl)thio]- (CAS NO.461-84-7): 57-60 °C(lit.)
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
HazardClass: IRRITANT, STENCH
Specification
Phenol,4-[(trifluoromethyl)thio]- (CAS NO.461-84-7), its Synonyms are 4-Trifluoromethylmercaptophenol ; 4-Trifluoromethylsulfanylphenol ; 4-(Trifluoromethylthio)phenol .