1-Pentanone,1-(4-bromophenyl)- (7295-44-5)

The 4'-Bromovalerophenone, with the CAS registry number 7295-44-5 and EINECS registry number 230-729-1, has the systematic name of 1-(4-bromophenyl)pentan-1-one.It is a kind of yellow crystalline powder, and belongs to the following product categories: C11 to C12; Carbonyl Compounds; Ketones. The molecular formula of the chemical is C₁₁H₁₃BrO. While dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 673.41; (6)ACD/BCF (pH 7.4): 673.41; (7)ACD/KOC (pH 5.5): 3682; (8)ACD/KOC (pH 7.4): 3682; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 57.86 cm³; (15)Molar Volume: 186.6 cm³; (16)Polarizability: 22.94×10^-24cm³; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.291 g/cm³; (19)Flash Point: 59.7 °C; (20)Enthalpy of Vaporization: 53.07 kJ/mol; (21)Boiling Point: 291.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00196 mmHg at 25°C.

Preparation of 4'-Bromovalerophenone: This chemical can be prepared by pentanoyl chloride and bromobenzene. The reaction will need reagent aluminum chloride, and the menstruum chlorobenzene. The reaction time is 1.5 hours with the temperature of 0-5°C, and the yield is about 80%. 

Uses of 4'-Bromovalerophenone: It can used to produce 1-bromo-4-pentyl-benzene. This reaction will need reagent hydrazine hydrate and potassium hydroxide, and the menstruum bis-(2-hydroxy-ethyl) ether. The reaction time is 6 hours with temperature of 130-180°C, and the yield is about 71%.

 Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(Br)cc1)CCCC
(2)InChI: InChI=1/C11H13BrO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
(3)InChIKey: STYJKBMRWQQJIS-UHFFFAOYAQ