Hexadecane,1,16-dibromo- (45223-18-5)

The 1,16-Dibromohexadecane is an organic compound with the formula C₁₆H₃₂Br₂. The IUPAC name of this chemical is 1,16-dibromohexadecane. With the CAS registry number 45223-18-5, it is also named as hexadecane, 1,16-dibromo-.

Physical properties about 1,16-Dibromohexadecane are: (1)ACD/LogP: 8.98; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.98; (4)ACD/LogD (pH 7.4): 8.98; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1827606.88; (8)ACD/KOC (pH 7.4): 1827606.88; (9)#Freely Rotating Bonds: 15; (10)Index of Refraction: 1.486; (11)Molar Refractivity: 91.63 cm³; (12)Molar Volume: 319 cm³; (13)Polarizability: 36.32×10^-24cm³; (14)Surface Tension: 34.4 dyne/cm; (15)Density: 1.204 g/cm³; (16)Flash Point: 227.5 °C; (17)Enthalpy of Vaporization: 62.3 kJ/mol; (18)Boiling Point: 397.8 °C at 760 mmHg; (19)Vapour Pressure: 3.54E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by hexadecane-1,16-diol. This reaction will need reagent HBr. The reaction temperature is 130 °C.

Uses of 1,16-Dibromohexadecane: it can be used to produce 1-bromo-16-(4-nitro-phenoxy)-hexadecane at temperature of 110 °C. It will need reagent K₂CO₃, (Bu)₄NBr and solvent H₂O with reaction time of 3 hours. The yield is about 57%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCCCCCCCCCCCCCCBr
(2)InChI: InChI=1/C16H32Br2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h1-16H2
(3)InChIKey: OTFBUFWEFKVFFR-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C16H32Br2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h1-16H2
(5)Std. InChIKey: OTFBUFWEFKVFFR-UHFFFAOYSA-N