2-Iodobenzyl bromide

The CAS registry number of 2-Iodobenzyl bromide is 40400-13-3. In addition, the molecular formula is C₇H₆BrI and the molecular weight is 296.93. The systematic name is 1-(bromomethyl)-2-iodobenzene. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.91; (2)ACD/LogD (pH 5.5): 4; (3)ACD/LogD (pH 7.4): 4; (4)ACD/BCF (pH 5.5): 592; (5)ACD/BCF (pH 7.4): 592; (6)ACD/KOC (pH 5.5): 3359; (7)ACD/KOC (pH 7.4): 3359; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.656; (10)Molar Refractivity: 51.808 cm³; (11)Molar Volume: 140.998 cm³; (12)Polarizability: 20.538 ×10^-24cm³; (13)Surface Tension: 48.365 dyne/cm; (14)Density: 2.106 g/cm³; (15)Flash Point: 122.41 °C; (16)Enthalpy of Vaporization: 49.664 kJ/mol; (17)Boiling Point: 278.794 °C at 760 mmHg; (18)Vapour Pressure: 0.007 mmHg at 25°C.

Preparation of 2-Iodobenzyl bromide: it can be prepared by 2-iodo-benzyl alcohol. This reaction will need reagent HBr, and solvents acetic acid and H₂O. The reaction time is 12 minutes at reaction temperature of 80 °C. The yield is about 97%.

Uses of 2-Iodobenzyl bromide: it can react with malonic acid diethyl ester to get (2-iodo-benzyl)-malonic acid diethyl ester. This reaction will need reagent NaH and solvents tetrahydrofuran and hexamethylphosphoric acid triamide. The reaction time is 2 hours at reaction temperature of 23 °C. The yield is about 91%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It may cause sensitization by inhalation and skin contact. And it is harmful if swallowed. In addition, it can cause burns. It toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environmen. Besides, it may be harmful to the unborn child. During using it, wear suitable protective clothing, gloves and eye/face protection. You should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). Moreover, you avoid release to the environment and you can refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1ccccc1I
(2)Std.InChI: InChI=1S/C7H6BrI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
(3)Std.InChIKey: GQFITODJWOIYPF-UHFFFAOYSA-N