CAS No.4176-55-0,1,3,2-Dioxathiane 2-oxide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4176-55-0
Name:	1,3,2-Dioxathiane 2-oxide
Article Data:	17

Formula:	C₃H₆O₃S
Molecular Weight:	122.145
Synonyms:	1,3-Propanediol,cyclic sulfite (8CI);Trimethylene sulfite (6CI,7CI);1,3-Propylene sulfite;2-Oxo-1,3,2-dioxathiane;NSC 78687;
EINECS:	224-044-7
Density:	1.47 g/cm³
Melting Point:	-14 °C
Boiling Point:	187.5 °C at 760 mmHg
Flash Point:	67.2 °C
Hazard Symbols:	Xi
Risk Codes:	37/38-41-43
Safety:	26-36/37/39
PSA:	54.74000
LogP:	0.86770

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Specification

The IUPAC name of 1,3,2-Dioxathiane 2-oxide is 1,3,2-dioxathiane 2-oxide. With the CAS registry number 4176-55-0, it is also named as Trimethylene sulfite. In addition, its molecular formula is C₃H₆O₃S and molecular weight is 122.14.

The other characteristics of this product can be summarized as: (1)EINECS: 224-044-7; (2)ACD/LogP: -0.92; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.92; (5)ACD/LogD (pH 7.4): -0.92; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 7.49; (9)ACD/KOC (pH 7.4): 7.49; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 0; (13)Polar Surface Area: 54.74 Å²; (14)Index of Refraction: 1.547; (15)Molar Refractivity: 26.24 cm³; (16)Molar Volume: 82.6 cm³; (17)Polarizability: 10.4×10^-24cm³; (18)Surface Tension: 64.3 dyne/cm; (19)Density: 1.47 g/cm³; (20)Flash Point: 67.2 °C; (21)Enthalpy of Vaporization: 40.64 kJ/mol; (22)Boiling Point: 187.5 °C at 760 mmHg; (23)Vapour Pressure: 0.866 mmHg at 25 °C.

Preparation of 1,3,2-Dioxathiane 2-oxide: this chemical can be prepared by Propane-1,3-diol.

This reaction needs Diisopropyl sulfite, methanesulfonic acid and Toluene. The yield is 83 %.

Uses of 1,3,2-Dioxathiane 2-oxide: it can be used to produce [1,3,2]Dioxathiane 2,2-dioxide.

This reaction needs ruthenium tetroxide, CHCl₃ and H₂O at temperature of 0 °C for 45 s. The yield is 87 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=S1OCCCO1
(2)InChI: InChI=1/C3H6O3S/c4-7-5-2-1-3-6-7/h1-3H2
(3)InChIKey: LOURZMYQPMDBSR-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C3H6O3S/c4-7-5-2-1-3-6-7/h1-3H2
(5)Std. InChIKey: LOURZMYQPMDBSR-UHFFFAOYSA-N