3-Bromo-2,2-bis(bromomethyl)propanol

The 3-Bromo-2,2-bis(bromomethyl)propanol, with the CAS registry number 1522-92-5, is also known as 2,2-Bis(bromomethyl)-3-bromo-1-propanol. Its EINECS number is 253-057-0. This chemical's molecular formula is C₅H₉Br₃O and molecular weight is 324.84. What's more, its systematic name is 3-Bromo-2,2-bi(bromomethyl)-1-propanol. Its classification code is Mutation data. This chemical is used as reactive flame retardant. It is widely used in elastomers, paint and foam. It should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of 3-Bromo-2,2-bis(bromomethyl)propanol are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.66; (6)ACD/BCF (pH 7.4): 21.66; (7)ACD/KOC (pH 5.5): 314.54; (8)ACD/KOC (pH 7.4): 314.54; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 20.23 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 49.909 cm³; (15)Molar Volume: 148.168 cm³; (16)Polarizability: 19.786×10^-24cm³; (17)Surface Tension: 52.75 dyne/cm; (18)Density: 2.192 g/cm³; (19)Flash Point: 153.789 °C; (20)Enthalpy of Vaporization: 66.429 kJ/mol; (21)Boiling Point: 330.679 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-bis-hydroxymethyl-propane-1,3-diol by heating. This reaction will need reagents aq. HBr, glac. AcOH, conc. H₂SO₄ with the reaction time of 48 hours. The yield is about 49%.

Uses of 3-Bromo-2,2-bis(bromomethyl)propanol: it can be used to produce 3-azido-2,2-bis-azidomethyl-propane-1-ol at the temperature of 100°C. It will need reagent NaN₃ and solvent dimethylformamide with the reaction time of 28 hours. The yield is about 100%.

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

You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(CBr)(CBr)CO
(2)Std. InChI: InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
(3)Std. InChIKey: QEJPOEGPNIVDMK-UHFFFAOYSA-N