2,2-DIBROMOPROPANE

The Propane, 2, 2-dibromo-, with the CAS registry number of 594-16-1, is also known as 2, 2-Dibromo-propan. Its EINECS registry number is 209-828-9. This chemical's molecular formula is C₃H₆Br₂ and molecular weight is 201.89. What's more, its IUPAC name is 2, 2-Dibromopropane. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with strong oxidant, strong reductant, strong acid, strong alkali, incompatible material.

Physical properties about Propane, 2, 2-dibromo- are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.71; (6)ACD/BCF (pH 7.4): 29.71; (7)ACD/KOC (pH 5.5): 394.4; (8)ACD/KOC (pH 7.4): 394.4; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 31.37 cm³; (15)Molar Volume: 104.4 cm³; (16)Surface Tension: 33.2 dyne/cm; (17)Density: 1.932 g/cm³; (18)Flash Point: 1.7 °C; (19)Enthalpy of Vaporization: 34.19 kJ/mol; (20)Boiling Point: 118.4 °C at 760 mmHg; (21)Vapour Pressure: 19.9 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 2, 2-Dimethyl-benz[1, 3]oxathiol with Acetic acid anhydride. The reaction needs reagent MgBr₂ and solvent Acetonitrile. Other conditions of this reaction are 1.)r.t., 24 h; 2.) reflux, 24 h. The yield is about 36 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 9, 9-Dimethylbicyclo[6. 1. 0]nonane. This reaction needs reagents NBu₄Br and NuBu₄I. Meanwhile, it needs solvents CH₂Cl₂ and Dimethylformamide. The reaction temperature is 40 °C. Other condition of this reaction is electrolysis. The yield is about 46 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During 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: BrC(Br)(C)C
(2) InChI: InChI=1/C3H6Br2/c1-3(2,4)5/h1-2H3
(3) InChIKey: ARITXYXYCOZKMU-UHFFFAOYAO