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| CAS No.: | 100-53-8 |
|---|---|
| Name: | Benzyl mercaptan |
| Molecular Structure: | |
|
|
|
| Formula: | C7H8S |
| Molecular Weight: | 124.207 |
| Synonyms: | alpha-Toluolthiol;alpha-Toluenethiol;toluene-α-thiol;Benzylmercaptan;Benzyl mercaptan 96%;r-Toluenethiol;Toluene-alpha-thiol;alpha-Tolyl mercaptan;Benzyl hydrosulfide;Benzylthiol;.alpha.-Mercaptotoluene;alpha-Mercaptotoluene;.alpha.-Toluenethiol;Toluene, alpha-mercapto-;(Mercaptomethyl)benzene;Benzylhydrosulfide;benzenemethanethiol;Thiobenzyl alcohol;phenylmethanethiol;Methanethiol, phenyl-; |
| EINECS: | 202-862-5 |
| Density: | 1.058 g/cm3 |
| Melting Point: | -29 °C |
| Boiling Point: | 195.3 °C at 760 mmHg |
| Flash Point: | 70 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | colourless liquid with a leek or garlic-like odour |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | 22-23-50/53 |
| Safety: | 23-26-36/37/39-45-61-60 |
| Transport Information: | 2810 |
| PSA: | 38.80000 |
| LogP: | 2.11640 |
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| Conditions | Yield |
|---|---|
| With hydrosulfide exchange resin In acetonitrile at 25℃; for 0.25h; | 98% |
| With thiourea In ethanol for 0.166667h; Reflux; | 95% |
| With hydrosulfide exchange resin (from Amberlite IRA-400); triethylamine hydrochloride In methanol for 1h; Ambient temperature; | 87% |
| Conditions | Yield |
|---|---|
| With sodium hydrogen telluride In ethanol 1.) 0 deg C, 2.) 40 deg C, 30 min; | 97% |
| With sodium hydrogen telluride In ethanol Product distribution; 1.) 0 deg C, 2.) 40 deg C, 30 min; reductive cleavage of sulfur-sulfur bonds in dialkyl, diaryl disulfides and organic thiosulfites; | 97% |
| With triethylphosphine In tetrahydrofuran; water for 1h; Ambient temperature; | 96% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In diethyl ether at 22 - 25℃; for 0.5h; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: benzyl bromide With potassium carbonate; tiolacetic acid In methanol at 20℃; for 0.5h; Stage #2: With potassium carbonate In methanol at 20℃; for 0.5h; | 96% |
| With hydrosulfide exchange resin (from Amberlite IRA-400); triethylamine hydrochloride In methanol for 1h; Ambient temperature; | 88% |
| Stage #1: benzyl bromide With thiourea In water at 100℃; for 2h; Inert atmosphere; Stage #2: With sodium hydroxide In water; toluene at 60℃; for 1h; | 84% |
- 32362-99-5
benzylthioacetate
- 100-53-8
phenylmethanethiol
| Conditions | Yield |
|---|---|
| With acetyl chloride In methanol at 25 - 30℃; for 3h; | 96% |
| With potassium carbonate In methanol at 20℃; for 0.5h; | 96% |
| With palladium diacetate In methanol for 1h; Heating; | 95% |
- 167872-03-9
Thiocarbonic acid S-benzyl ester O-[1-(3,5-dimethoxy-phenyl)-2-oxo-2-phenyl-ethyl] ester
- 100-53-8
phenylmethanethiol
| Conditions | Yield |
|---|---|
| In benzene for 1h; Irradiation; | 95% |
- 607731-44-2
1-[[(Z)-2-(benzylsulfanyl)vinyl]sulfonyl]-4-methylbenzene
- 100-53-8
phenylmethanethiol
| Conditions | Yield |
|---|---|
| With pyrrolidine In acetonitrile at 20℃; | 95% |
| Conditions | Yield |
|---|---|
| With hydrogen In water at 180℃; under 7500.75 Torr; for 5h; Reagent/catalyst; Temperature; Autoclave; | A 95% B 12% |
| Conditions | Yield |
|---|---|
| In water at 70℃; for 2h; | A 94.27% B n/a |
| at 70℃; for 2h; |
- 89647-16-5
1-(2-Benzylsulfanyl-2-methyl-propane-1-sulfonyl)-4-methyl-benzene
- 100-53-8
phenylmethanethiol
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tert-butyl alcohol for 0.5h; Product distribution; Ambient temperature; further reagents: CH3ONa, CH3OLi, KOH, other solvent: CH3OH; cleavage of various adducts; | 93% |
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- Total:26 Page 1 of 1 1
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Chemistry
Product Name: α-Toluenethiol (CAS NO.100-53-8)
Molecular Formula: C7H8S
Molecular Weight: 124.2g/mol
Mol File: 100-53-8.mol
Einecs: 202-862-5
Appearance: Colourless liquid with a leek or garlic-like odour
Melting Point: -29 °C
Boiling point: 195.3 °C at 760 mmHg
Flash Point: 70 °C
Density: 1.058 g/mL at 25 °C(lit.)
Refractive index: n20/D 1.575(lit.)
Sensitive: Air Sensitive
Surface Tension: 37.2 dyne/cm
Enthalpy of Vaporization: 41.39 kJ/mol
Vapour Pressure: 0.591 mmHg at 25°C
XLogP3: 2.4
H-Bond Donor: 0
H-Bond Acceptor: 0
Product Categories: Phenol and Thiophenol and Mercaptan; thiol Flavor
Uses
α-Toluenethiol (CAS NO.100-53-8) can be used as pesticides, pharmaceutical intermediates, it can be used as food flavor.
Production
α-Toluenethiol (CAS NO.100-53-8) is made by benzyl isothiourea hydrochloride plus alkaline hydrolysis, and then dilute sulfuric acid derived. The S-benzyl-isothiourea hydrochloride and 10% sodium hydroxide solution by adding the reactor, using direct fire heating reflux 2h hydrolysis. And then cooled then diluted sulfuric acid acidification, extracted with diethyl ether, ethyl ether extract dried with anhydrous sodium sulfate, filter out the drying agent, recycling ether, the residue vacuum distillation, collecting the boiling point 98-108 ℃ (2.67kPa), the fraction shall be finished.
Toxicity Data With Reference
| 1. | eye-rbt 106 mg | AIHAAP American Industrial Hygiene Association Journal. 19 (1958),171. | ||
| 2. | orl-rat LD50:493 mg/kg | AIHAAP American Industrial Hygiene Association Journal. 19 (1958),171. | ||
| 3. | ipr-rat LD50:373 mg/kg | AIHAAP American Industrial Hygiene Association Journal. 19 (1958),171. | ||
| 4. | ihl-mus LC50:178 ppm/4H | AIHAAP American Industrial Hygiene Association Journal. 19 (1958),171. | ||
| 5. | ipr-mus LD50:100 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by inhalation and intraperitoneal routes. Moderately toxic by ingestion. An eye irritant. Questionable carcinogen with experimental tumorigenic data. Flammable when exposed to heat or flame. Can react vigorously with oxidizing materials. To fight fire, use foam, CO2, dry chemical, water spray, mist, fog. When heated to decomposition and on contact with acid or acid fumes it emits highly toxic fumes of SOx. See also SULFIDES and MERCAPTANS.
Safety Information of α-Toluenethiol (CAS NO.100-53-8):
Hazard Codes: T.gif){kind=small}
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Risk Statements: 22-23-50/53
22: Harmful if swallowed
23: Toxic by inhalation
50: Very Toxic to aquatic organisms
53: May cause long-term adverse effects in the aquatic environment
Safety Statements: 23-26-36/37/39-45-61-60
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
60: This material and/or its container must be disposed of as hazardous waste
61: Avoid release to the environment. Refer to special instructions safety data sheet
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid, Poison (UN 1228); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3071)
Specification
α-Toluenethiol ,its CAS NO. is 100-53-8,the synonyms is a-Toluenethiol ; Benzyl mercaptan ; Benzenemethanethiol ; Fema 2147 ; Alpha-toluenethiol ; Alpha-tolyl mercaptan ; Toluenethiol ; Toluene-a-thiol .