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| CAS No.: | 5651-88-7 |
|---|---|
| Name: | PHENYL PROPARGYL SULFIDE |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C9H8S |
| Molecular Weight: | 148.229 |
| Synonyms: | Benzene,(2-propynylthio)- (9CI);Sulfide, phenyl 2-propynyl (6CI,7CI,8CI);(2-propynylthio)benzene;1-Phenylthio-2-propyne;3-(Phenylthio)propyne;3-Phenylthio-1-propyne;Phenyl 2-propynyl sulfide;Phenyl propargyl sulfide;Prop-2-ynylthiobenzene;Propargyl phenyl sulfide; |
| Density: | 1.07 g/cm3 |
| Boiling Point: | 213.4 °C at 760 mmHg |
| Flash Point: | 76.7 °C |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21 |
| Safety: | 23-36/37/39-7/9 |
| PSA: | 25.30000 |
| LogP: | 2.41190 |
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Specification
The CAS register number of Phenyl propargyl sulfide is 5651-88-7. It also can be called as Benzene,(2-propyn-1-ylthio)- and the IUPAC name about this chemical is prop-2-ynylsulfanylbenzene. The molecular formula about this chemical is C9H8S and the molecular weight is 148.22. It belongs to the following product categories which include Organic Building Blocks; Sulfides/Disulfides; Sulfur Compounds and so on.
Physical properties about Phenyl propargyl sulfide are: (1)ACD/LogP: 2.84; (2)ACD/LogD (pH 5.5): 2.84; (3)ACD/LogD (pH 7.4): 2.84; (4)ACD/BCF (pH 5.5): 85.14; (5)ACD/BCF (pH 7.4): 85.14; (6)ACD/KOC (pH 5.5): 837.88; (7)ACD/KOC (pH 7.4): 837.88; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 25.3Å2; (10)Index of Refraction: 1.586; (11)Molar Refractivity: 46.46 cm3; (12)Molar Volume: 138.2 cm3; (13)Polarizability: 18.41x10-24cm3; (14)Surface Tension: 43.7 dyne/cm; (15)Flash Point: 76.7 °C; (16)Enthalpy of Vaporization: 43.14 kJ/mol; (17)Boiling Point: 213.4 °C at 760 mmHg; (18)Vapour Pressure: 0.24 mmHg at 25°C.
Preparation: this chemical can be prepared by benzenethiol and 3-bromo-propyne at heating. This reaction will need reagent K2CO3 and solvent acetone. The reaction time is 16 hour(s).
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Uses of Phenyl propargyl sulfide: it can be used to produce phenyl-prop-1-ynyl sulfide. This reaction will need reagent KOtBu.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation and in contact with skin. If you want to use this chemical, please do not breathe vapour. If you want to store this chemical, please keep container tightly closed and keep container in a well-ventilated place. When you are using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: C(#C)CSc1ccccc1
(2)InChI: InChI=1/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
(3)InChIKey: HXKVNRKJSSHQQY-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
(5)Std. InChIKey: HXKVNRKJSSHQQY-UHFFFAOYSA-N