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CAS No.: | 137-06-4 |
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Name: | 2-Methylbenzenethiol |
Article Data: | 48 |
Molecular Structure: | |
Formula: | C7H8S |
Molecular Weight: | 124.207 |
Synonyms: | o-Toluenethiol(8CI);2-Methylbenzenethiol;2-Methylbenzothiol;2-Methylphenylthiol;2-Toluenethiol;NSC 80655;o-Mercaptotoluene;o-Methylbenzenethiol;o-Methylthiophenol;o-Thiocresol;o-Tolyl mercaptan;o-Tolylthiol;Benzenethiol, 2-methyl-; |
EINECS: | 205-276-8 |
Density: | 1.049 g/cm3 |
Melting Point: | 10-12 °C(lit.) |
Boiling Point: | 195 °C at 760 mmHg |
Flash Point: | 63.9 °C |
Solubility: | insoluble in water |
Appearance: | Clear colourless to slighty yellow-brown liquid |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 37/38-41-36/37/38-20/21/22 |
Safety: | 26-39-36/37/39 |
Transport Information: | UN 2810 |
PSA: | 38.80000 |
LogP: | 2.28370 |
Conditions | Yield |
---|---|
With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide In water; dimethyl sulfoxide at 90℃; for 20h; Inert atmosphere; | 96% |
Stage #1: ortho-methylphenyl iodide With copper(l) iodide; potassium carbonate; sulfur In N,N-dimethyl-formamide at 90℃; for 12h; Inert atmosphere; Stage #2: With sodium tetrahydroborate In N,N-dimethyl-formamide at 40℃; Inert atmosphere; Cooling with ice; | 90% |
With sodiumsulfide nonahydrate; copper; ethane-1,2-dithiol In dimethyl sulfoxide at 100℃; for 20h; Inert atmosphere; Green chemistry; | 88% |
With copper(l) iodide; thiourea; L-proline; sodium t-butanolate In dimethyl sulfoxide at 90℃; for 24h; Inert atmosphere; | 86% |
Conditions | Yield |
---|---|
With hydrogen sulfide at 360℃; Reagent/catalyst; | 98.5% |
Stage #1: 2-methylphenyl bromide 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; | 75% |
With sulfur; magnesium 1.) ether; Multistep reaction; |
Conditions | Yield |
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With hydrogenchloride; aluminium chloride In diethyl ether; toluene; Petroleum ether |
Conditions | Yield |
---|---|
With sodium tetrahydroborate; lithium chloride In tetrahydrofuran at 0 - 35℃; | 96% |
With sodium tetrahydroborate; zirconium(IV) chloride In tetrahydrofuran at 35℃; for 0.166667h; Reduction; | 95% |
Conditions | Yield |
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With iron(III) chloride In Petroleum ether |
methyl o-tolyl sulfide
2-thiocresol
Conditions | Yield |
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With N,N,N,N,N,N-hexamethylphosphoric triamide; sodium hydride; diethylamine In xylene for 6h; Heating; | 85% |
Conditions | Yield |
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Stage #1: toluene With trifluoromethylsulfonic anhydride; (MeO2CH2CH2)2SO In dichloromethane at -35 - 20℃; Stage #2: With triethylamine In tetrahydrofuran at 20℃; for 12h; Stage #3: With potassium tert-butylate In tetrahydrofuran at -78℃; for 0.166667h; Title compound not separated from byproducts; |
Conditions | Yield |
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With potassium hydroxide In tetrahydrofuran; methanol for 3h; Ambient temperature; |
O‐(o‐tolyl) dimethylcarbamothioate
2-thiocresol
Conditions | Yield |
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Multi-step reaction with 2 steps 1: 2 h / 210 °C 2: KOH / tetrahydrofuran; methanol / 3 h / Ambient temperature View Scheme |
Conditions | Yield |
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Multi-step reaction with 3 steps 1: 1,4-diazabicyclo<2.2.2>octane (dabco) / dimethylformamide / 1.5 h / 60 - 70 °C 2: 2 h / 210 °C 3: KOH / tetrahydrofuran; methanol / 3 h / Ambient temperature View Scheme |
IUPAC Name: 2-Methylbenzenethiol
Molecular formula: C7H8S
Molecular Weight: 124.2
Density: 1.049 g/cm3
Melting point: 0-12 °C(lit.)
Boiling point: 195 °C at 760 mmHg
Flash point: 63.9 °C
Solubility in water: insoluble
Sensitive: Stench
Index of Refraction: 1.577
Molar Refractivity: 39.25 cm3
Molar Volume: 118.3 cm3
Surface Tension: 37.8 dyne/cm
Enthalpy of Vaporization: 41.36 kJ/mol
Vapour Pressure: 0.601 mmHg at 25 °C
Appearance: clear colourless to slighty yellow-brown liguid
EINECS: 205-276-8
Product Categories of o-Toluenethiol (CAS NO.137-06-4): Phenol & Thiophenol & Mercaptan; thiol Flavor
o-Toluenethiol (CAS NO.137-06-4) is used as a raw material in organic synthesis.
It is derived by the o-toluidine by diazotization, esterification, hydrolysis.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, |
Reported in EPA TSCA Inventory.
Poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic fumes of SOx.
Hazard Codes: Xi,Xn
Risk Statements:
R37/38: Irritating to respiratory system and skin .
R41: Risk of serious damage to eyes.
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 .
S39: Wear eye/face protection .
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection .
RIDADR: 2810
WGK Germany: 3
RTECS: XT8750000
Hazard Note: Harmful/Irritant/Stench
HazardClass: 6.1
PackingGroup of o-Toluenethiol (CAS NO.137-06-4): III
DOT Classification: 3; Label: Flammable Liquid, Poison (UN 1228); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3071)
o-Toluenethiol (CAS NO.137-06-4), its Synonyms are 2-Methylbenzenethiol ; 2-Methylphenylthiol ; 2-Methylthiophenol ; 2-Toluenethiol ; Benzenethiol, 2-methyl- ; o-Mercaptotoluene ; o-Methylbenzenethiol ; o-Methylthiophenol ; o-Thiocresol ; Toluene, 2-mercapto- ; Tolylmercaptan, o- ; Tolylthiol, o- .