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Cas Database |
| Name |
p-Toluenethiol |
EINECS | 203-399-1 |
| CAS No. | 106-45-6 | Density | 1.049 g/cm3 |
| PSA | 38.80000 | LogP | 2.28370 |
| Solubility | slightly soluble | Melting Point |
84-86 °C |
| Formula | C7H8S | Boiling Point | 195 °C at 760 mmHg |
| Molecular Weight | 124.207 | Flash Point | 69.5 °C |
| Transport Information | N/A | Appearance | White or colorless solid melt |
| Safety | Poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic fumes of SOx. | Risk Codes | R20/21/22;R36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xn Xi
|
| Synonyms |
p-Toluenethiol(7CI,8CI);1-Mercapto-4-methylbenzene;4-Mercaptotoluene;4-Methyl-1-thiophenol;4-Methylbenzenethiol;4-Methylphenyl mercaptan;4-Methylphenylthiol;4-Methylthiophenol;4-Thiocresol;4-Toluenethiol;NSC2227;NSC 229565;p-Mercaptotoluene;p-Methylbenzenethiol;p-Methylbenzenthiol;p-Methylphenyl mercaptan;p-Methylphenylthiol;p-Methylthiophenol;p-Thiocresol;p-Tolyl mercaptan;p-Tolylthiol;Benzenethiol, 4-methyl-; |
Article Data | 211 |
p-Toluenethiol Synthetic route
| Conditions | Yield |
|---|---|
| With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide In water; dimethyl sulfoxide at 90℃; for 20h; Temperature; Solvent; Reagent/catalyst; Inert atmosphere; | 99% |
| With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide In water; dimethyl sulfoxide at 90℃; for 20h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; | 97% |
| With sodiumsulfide nonahydrate; copper; ethane-1,2-dithiol In dimethyl sulfoxide at 100℃; for 20h; Inert atmosphere; Sealed tube; | 97% |
| Conditions | Yield |
|---|---|
| With potassium sulfide; acetic acid; triphenylphosphine; zinc In chloroform; water at 60℃; for 0.5h; Solvent; Reagent/catalyst; | 97.5% |
| With ISOPROPYLAMIDE; dimethylsilicon dichloride; zinc In 1,2-dichloro-ethane at 75℃; for 1.5h; | 96% |
| With formic acid; 6% Pd/C; triphenylphosphine at 60℃; for 8h; | 92% |
| Conditions | Yield |
|---|---|
| With indium; ammonium chloride In ethanol for 1h; Reduction; Heating; | 96% |
| With sodium tetrahydroborate; zirconium(IV) chloride In tetrahydrofuran at 35℃; for 0.25h; Reduction; | 95% |
| With ammonia; aluminium; sodium chloride at 25℃; for 1h; | 94% |
| Conditions | Yield |
|---|---|
| With iodine; triphenylphosphine In benzene for 0.166667h; Heating; | A 90% B 95% |
- 128916-30-3
(4-methylpyridyl)(4-methylphenyl)sulfide
- 106-45-6
para-thiocresol
| Conditions | Yield |
|---|---|
| With magnesium In methanol at 20℃; for 4h; | 92% |
| Conditions | Yield |
|---|---|
| With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydride; diethylamine In xylene for 6h; Heating; | 90% |
| With sodium methylselenide In N,N-dimethyl-formamide for 8h; Heating; | 55% |
- 103-19-5
di(p-tolyl) disulfide
- 104-15-4
toluene-4-sulfonic acid
- 603-35-0
triphenylphosphine
A
- 106-45-6
para-thiocresol
B
- 791-28-6
Triphenylphosphine oxide
| Conditions | Yield |
|---|---|
| In benzene for 23.5h; Product distribution; Mechanism; Heating; further reaction partners - various diaryl disulfides, diphenyl diselenide, tetrabutylammonium iodide, tributylphosphine; | A 90% B 90% |
| Conditions | Yield |
|---|---|
| With iodine; triphenylphosphine In 1,4-dioxane; benzene for 2h; Heating; | 88% |
| With hydrogenchloride; tin In water for 24h; Heating; | 81% |
| Multi-step reaction with 2 steps 1: iodine; triphenylphosphine / ethanol / 2 h / Reflux; Green chemistry 2: indole; iodine; triphenylphosphine / ethanol / 2 h / Reflux; Green chemistry View Scheme | |
| Multi-step reaction with 2 steps 1: sulfur dioxide / water / 9.5 h / 110 °C / Inert atmosphere 2: sodium tetrahydroborate; sodium hydroxide / water; tetrahydrofuran / 3 h / 65 - 67 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| With 6% Pd/C; iodine; triphenylphosphine; isopropyl alcohol for 6h; Reflux; | 88% |
| With triphenylphosphine; iodine In benzene for 2.5h; Heating; | 89 % Chromat. |
| With diphosphorus pentasulfide; lithium aluminium tetrahydride 1.) sulfolane, 90 deg C for 24 h 2.) ether, room temperature for 30 min; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In 1,4-dioxane Schlenk technique; Inert atmosphere; | A 83% B 75% |
p-Toluenethiol Chemical Properties
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IUPAC Name: 4-Methylbenzenethiol
Canonical SMILES: CC1=CC=C(C=C1)S
InChI: InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey: WLHCBQAPPJAULW-UHFFFAOYSA-N
Molecular Weight: 124.20342 [g/mol]
Molecular Formula: C7H8S
XLogP3: 2.9
EINECS: 203-399-1
Appearance: White or colorless solid melt
Melting Point: 84-86 °C
Index of Refraction: 1.577
Molar Refractivity: 39.25 cm3
Molar Volume: 118.3 cm3
Surface Tension: 37.8 dyne/cm
Density: 1.049 g/cm3
Flash Point: 69.5 °C
Enthalpy of Vaporization: 41.36 kJ/mol
Boiling Point: 195 °C at 760 mmHg
Vapour Pressure: 0.601 mmHg at 25 °C
storage temp.: Store at RT.
Water Solubility: slightly soluble
Sensitive: Stench
Product Categories of p-Toluenethiol (CAS NO.106-45-6): Intermediates; Phenol & Thiophenol & Mercaptan
p-Toluenethiol Uses
p-Toluenethiol (CAS NO.106-45-6) is used in organic synthesis, and the synthesis of dyes, medicine, etc.
p-Toluenethiol Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, |
p-Toluenethiol Consensus Reports
Reported in EPA TSCA Inventory.
p-Toluenethiol Safety Profile
Poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic fumes of SOx.
Hazard Codes: 
Xi,
Xn
Risk Statements:
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
Safety Statements:
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
RIDADR: 2811
WGK Germany: 3
RTECS: XT8925000
F: 13
Hazard Note: Harmful/Stench
HazardClass: 6.1
PackingGroup of p-Toluenethiol (CAS NO.106-45-6): III
p-Toluenethiol Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid, Poison (UN 1228); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3071)
p-Toluenethiol Specification
p-Toluenethiol (CAS NO.106-45-6), its Synonyms are 4-Methylbenzenethiol ; 4-Methylphenyl mercaptan ; 4-Methylphenylmercaptan ; 4-Methylthiophenol ; 4-Thiocresol ; 4-Toluenethiol ; 1-Mercapto-4-methylbenzene ; Toluene, 4-mercapto- ; Benzenethiol, 4-methyl- ; p-Methylphenyl mercaptan ; p-Methylphenylmercaptan ; p-Methylthiophenol ; p-Thiocresol ; p-Tolyl mercaptan ; p-Tolylthiol ; p-Tolylthiophenol .
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