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| CAS No.: | 6186-22-7 |
|---|---|
| Name: | 4-Bromophenylacetone |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C9H9BrO |
| Molecular Weight: | 213.074 |
| Synonyms: | 2-Propanone,(p-bromophenyl)- (7CI);2-Propanone, 1-(p-bromophenyl)- (8CI);(4-Bromophenyl)-2-propanone;1-(4-Bromophenyl)propan-2-one;p-Bromophenylacetone;AC1LEHVX; |
| Density: | 1.401 g/cm3 |
| Melting Point: | 24-25 °C |
| Boiling Point: | 265.7 °C at 760 mmHg |
| Flash Point: | 75.9 °C |
| Solubility: | Miscible with chloroform and dichloromethane. Slightly miscible with water. |
| Appearance: | Clear light yellow liquid after melting |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 2.58060 |
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Specification
The 4-Bromophenylacetone with CAS registry number of 6186-22-7 is also known as 2-Propanone,1-(4-bromophenyl)-. The IUPAC name is 1-(4-Bromophenyl)propan-2-one. It belongs to product categories of Aromatic Ketones (substituted). In addition, the formula is C9H9BrO and the molecular weight is 213.07. This chemical is a clear light yellow liquid after melting that should be sealed in cool, dry place. During using it, avoid contact with skin and eyes.
Physical properties about 4-Bromophenylacetone are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Index of Refraction: 1.546; (7)Molar Refractivity: 48.15 cm3; (8)Molar Volume: 152 cm3; (9)Surface Tension: 38.6 dyne/cm; (10)Density: 1.401 g/cm3; (11)Flash Point: 75.9 °C; (12)Enthalpy of Vaporization: 50.36 kJ/mol; (13)Boiling Point: 265.7 °C at 760 mmHg; (14)Vapour Pressure: 0.00903 mmHg at 25 °C.
Preparation of 4-Bromophenylacetone: it is prepared by reaction of acetyl chloride with 1-bromo-4-bromomethyl-benzene. The reaction needs reagent nickel and solvent 1,2-dimethoxy-ethane at the temperature of 85 °C for 15 minutes. The yield is about 78 %.
Uses of 4-Bromophenylacetone: it is used to produce biphenyl-4-yl-acetone by reaction with phenylboronic acid. The reaction occurs with reagent CsF, catalyst Pd(PPh3)4 and solvent 1,2-dimethoxy-ethane with other condition of heating for 3 hours. The yield is about 85 %.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)CC1=CC=C(C=C1)Br
2. InChI: InChI=1S/C9H9BrO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
3. InChIKey: CFMMTXJMIJRUSH-UHFFFAOYSA-N