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Cas Database

Name	4-(Trifluoromethylthio)phenol	EINECS	620-583-0
CAS No.	461-84-7	Density	1.45 g/cm³
PSA	45.53000	LogP	3.00410
Solubility	N/A	Melting Point	57-60 °C(lit.)
Formula	C₇H₅F₃OS	Boiling Point	170.4 °C at 760 mmHg
Molecular Weight	194.177	Flash Point	56.9 °C
Transport Information	N/A	Appearance	Colorless or primrose yellow crystal
Safety	26-36	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	Phenol,p-[(trifluoromethyl)thio]- (7CI,8CI);4-Trifluoromethylmercaptophenol;4-Trifluoromethylsulfanylphenol;p-[(Trifluoromethyl)thio]phenol;	Article Data	24

4-(Trifluoromethylthio)phenol Synthetic route

: 75-63-8
Bromotrifluoromethane

: 15015-57-3
bis(4-hydroxyphenyl)disulfide

: 461-84-7
(4-trifluoromethylthio)phenol

Conditions

Conditions	Yield
With disodium hydrogenphosphate; rongalite In water; N,N-dimethyl-formamide at 20℃; under 9000.9 Torr; for 2.5h;	86%

: N,4-dimethyl-N-[(trifluoromethyl)-sulfanyl]benzene-1-sulfonamide

: 108-95-2
phenol

: 461-84-7
(4-trifluoromethylthio)phenol

Conditions

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%

: 2-((trifluoromethyl)thio)benzo[d]isothiazol-3(2H)-one 1,1-dioxide

: 108-95-2
phenol

: 461-84-7
(4-trifluoromethylthio)phenol

Conditions

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%

: 1045821-71-3
N-[(trifluoromethyl)sulfanyl]aniline

: 108-95-2
phenol

: 461-84-7
(4-trifluoromethylthio)phenol

Conditions

Conditions	Yield
With trifluorormethanesulfonic acid In dichloromethane at 20℃; Reagent/catalyst; regioselective reaction;	77%

: 372-16-7
thioorthocarbonotrifluoridic acid 4-amino-phenyl ester

: 461-84-7
(4-trifluoromethylthio)phenol

Conditions

Conditions	Yield
With uranyl acetate monohydrate; water; trifluoroacetic acid for 60h; Irradiation; Inert atmosphere;	73%

: 637-89-8
4-sulfanylphenol

: 2926-29-6
Langlois reagent

: 461-84-7
(4-trifluoromethylthio)phenol

Conditions

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

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

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

Conditions	Yield
With iron(II) chloride In N,N-dimethyl-formamide at 140℃; for 16h; Inert atmosphere;	29%

: 2314-97-8
iodotrifluoromethane

: 637-89-8
4-sulfanylphenol

: 461-84-7
(4-trifluoromethylthio)phenol

Conditions

Conditions	Yield
In ammonia Irradiation;
With tris(2,2'-bipyridyl)ruthenium dichloride; triethylamine In acetonitrile at 20℃; for 1h; Time; Irradiation;

4-(Trifluoromethylthio)phenol Chemical Properties

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.)

4-(Trifluoromethylthio)phenol Safety Profile

Hazard Codes: Irritant 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

4-(Trifluoromethylthio)phenol Specification

Phenol,4-[(trifluoromethyl)thio]- (CAS NO.461-84-7), its Synonyms are 4-Trifluoromethylmercaptophenol ; 4-Trifluoromethylsulfanylphenol ; 4-(Trifluoromethylthio)phenol .

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