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| CAS No.: | 766-92-7 |
|---|---|
| Name: | BENZYL METHYL SULFIDE |
| Article Data: | 120 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H10S |
| Molecular Weight: | 138.233 |
| Synonyms: | Sulfide,benzyl methyl (6CI,7CI,8CI);1-Phenyl-2-thiapropane;Methyl benzyl sulfide;NSC 75125;[(Methylthio)methyl]benzene; |
| EINECS: | 212-174-7 |
| Density: | 1.014 g/cm3 |
| Melting Point: | -28 °C |
| Boiling Point: | 198.4 °C at 760 mmHg |
| Flash Point: | 73.3 °C |
| Solubility: | slightly soluble in water; soluble in fats |
| Appearance: | clear colourless to pale yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/22 |
| Safety: | 24/25 |
| PSA: | 25.30000 |
| LogP: | 2.54960 |
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Specification
The Benzyl methyl sulphide, with the CAS registry number 766-92-7 and EINECS registry number 212-174-7, has the IUPAC name of methylsulfanylmethylbenzene. It belongs to the product category of Sulfide Flavor. And the molecular formula of the chemical is C8H10S. What's more, it is harmful by inhalation and if swallowed, so you had better de catious while dealing with it.
The characteristics of Benzyl methyl sulphide are as followings: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 52.04; (6)ACD/BCF (pH 7.4): 52.04; (7)ACD/KOC (pH 5.5): 589.07; (8)ACD/KOC (pH 7.4): 589.07; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 43.79 cm3; (15)Molar Volume: 136.2 cm3; (16)Polarizability: 17.36×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.014 g/cm3; (19)Flash Point: 73.3 °C; (20)Enthalpy of Vaporization: 41.69 kJ/mol; (21)Boiling Point: 198.4 °C at 760 mmHg; (22)Vapour Pressure: 0.507 mmHg at 25°C.
Preparation of Benzyl methyl sulphide: This chemical can be prepared by phenylmethanethiol and iodomethane. The reaction will need reagent NaOH and Bu4NI, and the menstruum benzene and H2O. The reaction time is 20 hours, and the yield is about 93%.
Uses of Benzyl methyl sulphide: It can react with chloro-trimethyl-silane to produce a-Methylthio-a-trimethylsilyltoluol. This reaction will need reagent n-BuLi and TMEDA, and the menstruum hexane. The temperature of -10°C, and the yield is about 78%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S(C)Cc1ccccc1
(2)InChI: InChI=1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
(3)InChIKey: OFQPKKGMNWASPN-UHFFFAOYAM