2-Bromooctane

The 2-Bromooctane with CAS registry number of 557-35-7 is also known as Octane, 2-bromo-. The IUPAC name and product name are the same. Its EINECS registry number is 209-171-8. In addition, the formula is C₈H₁₇Br and the molecular weight is 193.13. This chemical is a colourless liquid that miscible with ethanol and ether but insoluble in water. It can be used for organic synthesis and should be stored in sealed containers without light. During using it, do not breathe gas/fumes/vapour/spray and avoid contact with skin and eyes.

Physical properties about 2-Bromooctane are: (1)ACD/LogP: 4.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.68; (4)ACD/LogD (pH 7.4): 4.68; (5)ACD/BCF (pH 5.5): 2135.54; (6)ACD/BCF (pH 7.4): 2135.54; (7)ACD/KOC (pH 5.5): 8411.21; (8)ACD/KOC (pH 7.4): 8411.21; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.45; (11)Molar Refractivity: 46.8 cm³; (12)Molar Volume: 174.1 cm³; (13)Surface Tension: 27.8 dyne/cm; (14)Density: 1.108 g/cm³; (15)Flash Point: 56.1 °C; (16)Enthalpy of Vaporization: 40.95 kJ/mol; (17)Boiling Point: 190.8 °C at 760 mmHg; (18)Vapour Pressure: 0.739 mmHg at 25 °C.

Preparation of 2-Bromooctane: it is prepared by reaction of octan-2-ol. The reaction needs reagents Br₂, polystyrene-supported triphenylphosphine and solvent CHCl₃ with other condition of heating for 3 hours. The yield is about 84%.

Uses of 2-Bromooctane: it is used to produce octane. The reaction occurs with reagents Et₃SiH, t-dodecanethiol, TBHN, decane and solvent hexane with other condition of heating for 1 hour. The yield is about 96%.

You can still convert the following datas into molecular structure:
1. SMILES:BrC(C)CCCCCC
2. InChI:InChI=1/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
3. InChIKey:FTJHYGJLHCGQHQ-UHFFFAOYAJ
4. Std. InChI:InChI=1S/C8H17Br/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
5. Std. InChIKey:FTJHYGJLHCGQHQ-UHFFFAOYSA-N