4-N-HEXYLOXYBROMOBENZENE

The Benzene,1-bromo-4-(hexyloxy)-, with the CAS registry number 30752-19-3, has the systematic name and IUPAC name of 1-bromo-4-(hexyloxy)benzene. It is always used as chemical reagent. And the molecular formula of the chemical is C₁₂H₁₇BrO.

The characteristics of Benzene,1-bromo-4-(hexyloxy)- are as followings: (1)ACD/LogP: 5.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.82; (4)ACD/LogD (pH 7.4): 5.82; (5)ACD/BCF (pH 5.5): 15660.64; (6)ACD/BCF (pH 7.4): 15660.64; (7)ACD/KOC (pH 5.5): 35013.21; (8)ACD/KOC (pH 7.4): 35013.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 63.78 cm³; (15)Molar Volume: 212.1 cm³; (16)Polarizability: 25.28×10^-24cm³; (17)Surface Tension: 34.2 dyne/cm; (18)Density: 1.212 g/cm³; (19)Flash Point: 126.1 °C; (20)Enthalpy of Vaporization: 51.68 kJ/mol; (21)Boiling Point: 298.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00226 mmHg at 25°C.  

Preparation of Benzene,1-bromo-4-(hexyloxy)-: This chemical can be prepared by 4-bromo-phenol and 1-bromo-hexane. The reaction will need reagent potassium carbonate, and the menstruum acetone. The reaction time is 43 hours with heating, and the yield is about 86%. 

Uses of Benzene,1-bromo-4-(hexyloxy)-: It can react with (3-fluoro-phenyl)-dihydroxy-borane to produce 3-fluoro-4'-hexyloxy-biphenyl. This reaction will need reagent Pd(PPh₃)₄ and Na₂CO₃, and the menstruum 1,2-dimethoxy-ethane. And the yield is about 83%.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccc(OCCCCCC)cc1
(2)InChI: InChI=1/C12H17BrO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10H2,1H3
(3)InChIKey: GKLMJONYGGTHHM-UHFFFAOYAZ