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| CAS No.: | 3019-20-3 |
|---|---|
| Name: | ISOPROPYLTHIOBENZENE |
| Article Data: | 92 |
| Molecular Structure: | |
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| Formula: | C9H12S |
| Molecular Weight: | 152.26 |
| Synonyms: | Sulfide,isopropyl phenyl (6CI,7CI,8CI);(Isopropylthio)benzene;Isopropyl phenylsulfide;Isopropyl phenyl thioether;Isopropylsulfanylbenzene;Phenyl isopropylsulfide; |
| EINECS: | 221-162-0 |
| Density: | 0.98 g/cm3 |
| Melting Point: | -45°C (estimate) |
| Boiling Point: | 208 °C at 760 mmHg |
| Flash Point: | 83.2 °C |
| Risk Codes: | 20/21/22 |
| Safety: | 26-36/37/39 |
| PSA: | 25.30000 |
| LogP: | 3.18710 |
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Specification
The Benzene,[(1-methylethyl)thio]-, with the CAS registry number 3019-20-3, is also known as Isopropyl phenyl thioether. Its EINECS registry number is 221-162-0. This chemical's molecular formula is C9H12S and molecular weight is 152.26. What's more, its systematic name and its IUPAC name are the same which is called Propan-2-ylsulfanylbenzene. Additionally, it should be put in a cool, dry place.
Physical properties about Benzene,[(1-methylethyl)thio]-: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.58; (4)ACD/LogD (pH 7.4): 3.58; (5)ACD/BCF (pH 5.5): 311.27; (6)ACD/BCF (pH 7.4): 311.27; (7)ACD/KOC (pH 5.5): 2119.28; (8)ACD/KOC (pH 7.4): 2119.28; (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: 1.544; (14)Molar Refractivity: 48.62 cm3; (15)Molar Volume: 153.9 cm3; (16)Surface Tension: 34.8 dyne/cm; (17)Density: 0.98 g/cm3; (18)Flash Point: 83.2 °C; (19)Enthalpy of Vaporization: 42.61 kJ/mol; (20)Boiling Point: 208 °C at 760 mmHg; (21)Vapour Pressure: 0.315 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health by inhalation, in contacting with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: S(c1ccccc1)C(C)C
(2)InChI: InChI=1/C9H12S/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3
(3)InChIKey: SNOAHAUUBQMVGW-UHFFFAOYAT