3-BROMOHEXANE

The Hexane, 3-bromo-, with the CAS registry number 3377-87-5, is also known as 3-Hexyl bromide. Its EINECS number is 222-174-9. This chemical's molecular formula is C₆H₁₃Br and molecular weight is 165.07. What's more, its systematic name is 3-bromohexane. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light.

Physical properties of Hexane, 3-bromo- are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/BCF (pH 5.5): 332.55; (5)ACD/KOC (pH 5.5): 2222.03; (6)#Freely Rotating Bonds: 3; (7)Index of Refraction: 1.444; (8)Molar Refractivity: 37.53 cm³; (9)Molar Volume: 141.1 cm³; (10)Polarizability: 14.88×10^-24cm³; (11)Surface Tension: 26.5 dyne/cm; (12)Density: 1.169 g/cm³; (13)Flash Point: 40.1 °C; (14)Enthalpy of Vaporization: 36.54 kJ/mol; (15)Boiling Point: 144 °C at 760 mmHg; (16)Vapour Pressure: 6.54 mmHg at 25°C.

Preparation: this chemical can be prepared by hexane at the temperature of 20 °C. This reaction will need reagent Br₂, MnO₂ with the reaction time of 20 min. The yield is about 62%.

Uses of Hexane, 3-bromo-: it can be used to produce (3-ethyl-hex-1-enyl)-benzene at the temperature of 65 °C. It will need reagent pyridine, zinc, (PPh₃)₂NiCl₂ and solvent acetonitrile with the reaction time of 4 hours. The yield is about 45%.

When you are using this chemical, please be cautious about it as the following:
It is flammable. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you need avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(CC)Br
(2)InChI: InChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
(3)InChIKey: IOZOJWNUKLCDML-UHFFFAOYSA-N