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| CAS No.: | 5296-64-0 |
|---|---|
| Name: | ALLYL PHENYL SULFIDE |
| Article Data: | 158 |
| Molecular Structure: | |
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| Formula: | C9H10S |
| Molecular Weight: | 150.244 |
| Synonyms: | Benzene,(2-propenylthio)- (9CI);(Allylthio)benzene;(2-Propenylthio)benzene;3-(Phenylthio)-1-propene;Allyl phenyl sulfide;Allylphenyl thioether;Allyl(phenyl)sulfane;Phenyl 2-propenyl sulfide;Phenyl allylsulfide;Phenyl allyl thioether;Prop-2-enylthiobenzene; |
| EINECS: | 226-142-5 |
| Density: | 1.011 g/cm3 |
| Melting Point: | -48--46.5 °C |
| Boiling Point: | 208.389 °C at 760 mmHg |
| Flash Point: | 78.818 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21 |
| Safety: | 23-36/37/39 |
| Transport Information: | UN 2810 6.1/PG 2 |
| PSA: | 25.30000 |
| LogP: | 2.96470 |
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Specification
This chemical is called Benzene,(2-propen-1-ylthio)-, and it can also be named as Allyl phenyl sulfide. With the molecular formula of C9H10S, its molecular weight is 150.24. The CAS registry number of this chemical is 5296-64-0, and its product categories are Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds. Additionally, this chemical should be avoided direct sunshine and sealed in the cool and dry place under normal temperature.
Other characteristics of the Benzene,(2-propen-1-ylthio)- can be summarised as follows: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.886; (4)ACD/LogD (pH 7.4): 2.886; (5)ACD/BCF (pH 5.5): 91.907; (6)ACD/BCF (pH 7.4): 91.907; (7)ACD/KOC (pH 5.5): 885.069; (8)ACD/KOC (pH 7.4): 885.069; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 48.423 cm3; (15)Molar Volume: 148.643 cm3; (16)Polarizability: 19.196×10-24 cm3; (17)Surface Tension: 36.499 dyne/cm; (18)Density: 1.011 g/cm3; (19)Flash Point: 78.818 °C; (20)Enthalpy of Vaporization: 42.651 kJ/mol; (21)Boiling Point: 208.389 °C at 760 mmHg; (22)Vapour Pressure: 0.309 mmHg at 25°C.
Production method of this chemical: The Benzene,(2-propen-1-ylthio)- could be obtained by the reactants of benzenethiol and 3-bromo-propene. This reaction needs the reagent of NaOEt, and the solvent of ethanol. The yield is 90 %. In addition, this reaction should be taken for 15 hours. The other condition is ambient temperature.
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Uses of this chemical: The (prop-2-ene-1-sulfonyl)-benzene could be obtained by the reactant of Benzene,(2-propen-1-ylthio)-. This reaction needs the reagents of 2-methylpropanal, oxygen and cobalt(II) salophen, and the solvent of acetonitrile. The yield is 73 %. This reaction should be taken for 6 hour at the temperature of 70 °C.
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When you are using this chemical, please be cautious about it as follows: This chemical is harmful by inhalation and in contact with skin. When you use it, you should wear suitable protective clothing, gloves and eye/face protection. Besides, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: C=CCSc1ccccc1
2.InChI: InChI=1/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2
3.InChIKey: QGNRLAFFKKBSIM-UHFFFAOYAF