1-Iodo-3,4-methylenedioxybenzene

The CAS register number of 1-Iodo-3,4-methylenedioxybenzene is 5876-51-7. It also can be called as 1,3-Benzodioxole,5-iodo- and the IUPAC name about this chemical is 5-iodo-1,3-benzodioxole. It belongs to the following product categories, such as Aromatic Hydrocarbons (substituted) & Derivatives, Heterocycles series, Iodine Compounds, Miscellaneous Compounds and so on.

Physical properties about 1-Iodo-3,4-methylenedioxybenzene are: (1)ACD/LogP:3.25; (2)ACD/LogD (pH 5.5):3.24; (3)ACD/LogD (pH 7.4):3.24; (4)ACD/BCF (pH 5.5):172.18; (5)ACD/BCF (pH 7.4):172.18; (6)ACD/KOC (pH 5.5):1387.15; (7)ACD/KOC (pH 7.4):1387.15; (8)#H bond acceptors:2; (9)Polar Surface Area:18.46Ų; (10)Index of Refraction:1.66; (11)Molar Refractivity:45.32 cm³; (12)Molar Volume:122.6 cm³; (13)Polarizability:17.96x10^-24cm³; (14)Surface Tension:57.7 dyne/cm; (15)Enthalpy of Vaporization:47.77 kJ/mol; (16)Boiling Point:260.1 °C at 760 mmHg; (17)Vapour Pressure:0.0202 mmHg at 25°C.

Preparation: this chemical can be prepared by benzo[1,3]dioxole. This reaction will need reagent HgO, I₂ and solvent CH₂Cl₂. The reaction time is 9 hour(s) with ambient temperature. The yield is about 50%.

Uses of p-Chloropropiophenone: it can be used to produce thiobenzoic acid S-benzo[1,3]dioxol-5-yl ester with Copper(I) thiobenzoate at temperature of 100 - 110 ℃. This reaction will need reagent hexamethylphosphoric acid triamide with reaction time of 2 hours. The yield is about 86%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccc2OCOc2c1
(2)InChI: InChI=1/C7H5IO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
(3)InChIKey: NMMCBIXYIYQHCP-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C7H5IO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4H2
(5)Std. InChIKey: NMMCBIXYIYQHCP-UHFFFAOYSA-N