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Propane,1,1'-sulfinylbis-

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Name

Propane,1,1'-sulfinylbis-

EINECS 224-227-1
CAS No. 4253-91-2 Density 0.979 g/cm3
PSA 36.28000 LogP 2.42080
Solubility N/A Melting Point 22.5°C
Formula C6H14 O S Boiling Point 243.9 ° Cat 760 mmHg
Molecular Weight 134.243 Flash Point 101.3 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 4253-91-2 (N-PROPYL SULFOXIDE) Hazard Symbols N/A
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

Article Data 31

Propane,1,1'-sulfinylbis- 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 %.

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 %.

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.
 

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