P-BROMOPHENYL N-HEPTYL KETONE

The 1-Octanone,1-(4-bromophenyl)-, with the CAS registry number 7295-48-9, has the systematic name and IUPAC name of 1-(4-bromophenyl)octan-1-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₄H₁₉BrO.

The characteristics of 1-Octanone,1-(4-bromophenyl)- are as followings: (1)ACD/LogP: 5.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.62; (4)ACD/LogD (pH 7.4): 5.62; (5)ACD/BCF (pH 5.5): 10958.63; (6)ACD/BCF (pH 7.4): 10958.63; (7)ACD/KOC (pH 5.5): 27117.31 ; (8)ACD/KOC (pH 7.4): 27117.31; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 71.76 cm³; (15)Molar Volume: 236.1 cm³; (16)Polarizability: 28.45×10^-24cm³; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 1.199 g/cm³; (19)Flash Point: 24.4 °C; (20)Enthalpy of Vaporization: 59.68 kJ/mol; (21)Boiling Point: 352.1 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-05 mmHg at 25°C. 

Preparation of 1-Octanone,1-(4-bromophenyl)-: This chemical can be prepared by octanoyl chloride and bromobenzene. The reaction will need reagent AlCl₃, and the menstruum CS₂. The reaction time is 5.5 hours with temperature of 20°C, and the yield is about 80%. 

Uses of 1-Octanone,1-(4-bromophenyl)-: It can react with ethane-1,2-dithiol to produce 2-(4-bromo-phenyl)-2-heptyl-[1,3]dithiolane. This reaction will need reagent BF₃.2AcOH, and the yield is about 100%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(Br)cc1)CCCCCCC
(2)InChI: InChI=1/C14H19BrO/c1-2-3-4-5-6-7-14(16)12-8-10-13(15)11-9-12/h8-11H,2-7H2,1H3
(3)InChIKey: QMCHXDWPJPADAK-UHFFFAOYAI