3'-Bromo-4'-fluoroacetophenone

The 3'-Bromo-4'-fluoroacetophenone, with the CAS registry number 1007-15-4, is also known as 1-Acetyl-3-bromo-4-fluorobenzene. It belongs to the product categories of Aromatic Halides (substituted); Adehydes, Acetals & Ketones; Bromine Compounds; Fluorine Compounds; C7 to C8; Carbonyl Compounds; Ketones; Aryl Fluorinated Building Blocks; Building Blocks; Chemical Synthesis; Organic Building Blocks; Other Fluorinated Organic Building Blocks. Its EINECS number is 213-750-0. This chemical's molecular formula is C₈H₆BrFO and molecular weight is 217.04. What's more, its systematic name is 1-(3-Bromo-4-fluorophenyl)ethanone. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of 3'-Bromo-4'-fluoroacetophenone are: (1)ACD/LogP: 2.417; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.42; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 40.46; (6)ACD/BCF (pH 7.4): 40.46; (7)ACD/KOC (pH 5.5): 491.92; (8)ACD/KOC (pH 7.4): 491.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 43.965 cm³; (15)Molar Volume: 141.358 cm³; (16)Polarizability: 17.429×10^-24cm³; (17)Surface Tension: 37.6 dyne/cm; (18)Density: 1.535 g/cm³; (19)Flash Point: 114.264 °C; (20)Enthalpy of Vaporization: 50.325 kJ/mol; (21)Boiling Point: 265.324 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.

Uses of 3'-Bromo-4'-fluoroacetophenone: it can be used to produce 1-(4-fluoro-3-piperidin-1-yl-phenyl)-ethanone and 2-(5-acetyl-2-fluoro-phenyl)-1-(4-fluoro-3-piperidin-1-yl-phenyl)-ethanone by heating. It will need reagents 2-P(t-Bu)₂-C₆H₄-C₆H₄, NaOtBu and solvent benzene. This reaction will also need catalyst Pd(OAc)₂. The yield is about 59%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(C(=O)C)cc1Br
(2)Std. InChI: InChI=1S/C8H6BrFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
(3)Std. InChIKey: SZDWTGAORQQQGY-UHFFFAOYSA-N