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64179-17-5

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Basic Information
CAS No.: 64179-17-5
Name: 2-IODOMETHYL-1,4-DIOXANE
Article Data: 6
Molecular Structure:
Molecular Structure of 64179-17-5 (2-IODOMETHYL-1,4-DIOXANE)
Formula: C5H9IO2
Molecular Weight: 228.03
Synonyms: 2-Iodomethyl-1,4-dioxane;
Density: 1.775 g/cm3
Melting Point: 48℃
Boiling Point: 240.2 °C at 760 mmHg
Flash Point: 99.1 °C
PSA: 18.46000
LogP: 0.83680
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Specification

This chemical is called 1,4-Dioxane, 2-(iodomethyl)-, and its systematic name is 2-(iodomethyl)-1,4-dioxane. With the molecular formula of C5H9IO2, its molecular weight is 228.03. The CAS registry number of this chemical is 64179-17-5.

Other characteristics of the 1,4-Dioxane, 2-(iodomethyl)- can be summarised as followings: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.96; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 3.19; (6)ACD/BCF (pH 7.4): 3.19; (7)ACD/KOC (pH 5.5): 79.77; (8)ACD/KOC (pH 7.4): 79.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 39.32 cm3; (15)Molar Volume: 128.4 cm3; (16)Polarizability: 15.58×10-24cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.775 g/cm3; (19)Flash Point: 99.1 °C; (20)Enthalpy of Vaporization: 45.78 kJ/mol; (21)Boiling Point: 240.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0595 mmHg at 25°C.

Production method of this chemical: The 1,4-Dioxane, 2-(iodomethyl)- could be obtained by the reactant of 2-allyloxy-ethanol. This reaction needs the reagent of bis(sym-collidine)iodine(I) perchlorate, and the solvent of CH2Cl2. The yield is 69 %. In addition, this reaction should be taken for 1.5 hours at the temperature of 20 °C.

Uses of this chemical: The 1,4-Dioxane, 2-(iodomethyl)- could react with 1-benzyl-piperazine, and obtain the 1-benzyl-4-[1,4]dioxan-2-ylmethyl-piperazine. This reaction needs the reagent of K2CO3, and the solvent of toluene. The yield is 91 %. The other condition is heating.

You can still convert the following datas into molecular structure: 
1.SMILES: ICC1OCCOC1
2.InChI: InChI=1/C5H9IO2/c6-3-5-4-7-1-2-8-5/h5H,1-4H2
3.InChIKey: WWQGIZUTLRNTBG-UHFFFAOYAG