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| CAS No.: | 4253-91-2 |
|---|---|
| Name: | N-PROPYL SULFOXIDE |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C6H14 O S |
| Molecular Weight: | 134.243 |
| Synonyms: | DIPROPYL SULFOXIDE;DI-N-PROPYL SULFOXIDE;N-PROPYL SULFOXIDE;PROPYL SULFOXIDE;(n-C3H7)2SO;1-(Propane-1-sulfinyl)-propane;1-(Propylsulfinyl)propane;1,1’-sulfinylbis-propan |
| EINECS: | 224-227-1 |
| Density: | 0.979 g/cm3 |
| Melting Point: | 22.5°C |
| Boiling Point: | 243.9 ° Cat 760 mmHg |
| Flash Point: | 101.3 °C |
| Safety: | 24/25 |
| PSA: | 36.28000 |
| LogP: | 2.42080 |
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Specification
The Propane,1,1'-sulfinylbis-, with the CAS registry number 4253-91-2, is also known as Dipropyl sulfoxide. Its EINECS registry number is 224-227-1. This chemical's molecular formula is C6H14OS and molecular weight is 134.24. What's more, both its IUPAC name and systematic name are the same which is called 1-Propylsulfinylpropane. It is clear very slightly yellow liquid after melting. When you are dealing with this chemical, you should avoid contacting with skin and eyes.
Physical properties about Propane,1,1'-sulfinylbis- are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78 ; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.29; (6)ACD/BCF (pH 7.4): 2.29; (7)ACD/KOC (pH 5.5): 62.92; (8)ACD/KOC (pH 7.4): 62.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 36.28 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 38.7 cm3; (15)Molar Volume: 137 cm3; (16)Surface Tension: 38.6 dyne/cm; (17)Density: 0.979 g/cm3; (18)Flash Point: 101.3 °C; (19)Enthalpy of Vaporization: 46.15 kJ/mol; (20)Boiling Point: 243.9 °C at 760 mmHg; (21)Vapour Pressure: 0.0488 mmHg at 25 °C.
Preparation of Propane,1,1'-sulfinylbis-: this chemical can be prepared by Dipropylsulfane. The reaction occurs with reagents MnO2, H2SO4/SiO2 at temperature of 35-40 °C for 1 hour. The yield is 83 %.
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Uses of Propane,1,1'-sulfinylbis-: it is used to produce other chemicals. For example, it is used to produce 7-(3-Methoxyphenyl)-3-propylsulfinylheptan-4-one. The reaction occurs with reagents Diisopropylamine, n-BuLi and solvents Tetrahydrofuran, Paraffin at ambient temperature for 20 minutes. The yield is 98 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=S(CCC)CCC
(2) InChI: InChI=1/C6H14OS/c1-3-5-8(7)6-4-2/h3-6H2,1-2H3
(3) InChIKey: BQCCJWMQESHLIT-UHFFFAOYAY
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 900mg/kg (900mg/kg) | International Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine. Vol. 3, Pg. 41, 1961. | |
| rat | LD | oral | > 500mg/kg (500mg/kg) | Biochemical Society Transactions. Vol. 20, Pg. 211S, 1992. | |
| rat | LD50 | intraperitoneal | 1900mg/kg (1900mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Pharmazie. Vol. 26, Pg. 96, 1970. |
| rat | LD50 | intravenous | 500mg/kg (500mg/kg) | Biochemical Society Transactions. Vol. 20, Pg. 211S, 1992. |