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| CAS No.: | 6305-95-9 |
|---|---|
| Name: | 1-(2-Chlorophenyl)acetone |
| Molecular Structure: | |
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| Formula: | C9H9ClO |
| Molecular Weight: | 168.623 |
| Synonyms: | 2-Propanone,(o-chlorophenyl)- (6CI,7CI);2-Propanone, 1-(o-chlorophenyl)- (8CI);1-(o-Chlorophenyl)-2-propanone;(o-Chlorophenyl)acetone;NSC 22986; |
| Density: | 1.14 g/cm3 |
| Boiling Point: | 236.5 °C at 760 mmHg |
| Flash Point: | 116.3 °C |
| Solubility: | Difficult to mix in water. |
| Appearance: | Clear slightly yellow liquid |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-52 |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 2.47150 |
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Specification
The 2-Chlorophenylacetone with CAS registry number of 6305-95-9 is also known as 2-Propanone,1-(2-chlorophenyl)-. The IUPAC name is 1-(2-Chlorophenyl)propan-2-one. It belongs to product categories of Aromatic Ketones (substituted). Its EINECS registry number is 226-986-4. In addition, the formula is C9H9ClO and the molecular weight is 168.62. This chemical is a clear slightly yellow liquid that should be sealed in cool, dry place without light. During using it, avoid contact with skin and eyes.
Physical properties about 2-Chlorophenylacetone are: (1)ACD/LogP: 2.03; (2)#H bond acceptors: 1; (3)#H bond donors: 0; (4)#Freely Rotating Bonds: 2; (5)Index of Refraction: 1.525; (6)Molar Refractivity: 45.35 cm3; (7)Molar Volume: 147.8 cm3; (8)Surface Tension: 36.9 dyne/cm; (9)Density: 1.14 g/cm3; (10)Flash Point: 116.3 °C; (11)Enthalpy of Vaporization: 47.33 kJ/mol; (12)Boiling Point: 236.5 °C at 760 mmHg; (13)Vapour Pressure: 0.0471 mmHg at 25 °C.
Preparation of 2-Chlorophenylacetone: it is prepared by reaction of 2-acetoxy-propene with 1-bromo-2-chloro-benzene. The reaction needs reagent tributyltin methoxide, catalyst dichlorobis(tri-o-tolylphosphine)palladium and solvent toluene at the temperature of 100 °C for 5 hours. The yield is about 80 %.
Uses of 2-Chlorophenylacetone: it is used to produce 2'-chloro-5-nitro-biphenyl-2-ol by reaction with natrium-nitro-malondialdehyd. The reaction occurs with reagent aq. sodium hydroxide and solvent ethanol for 21 hours. The yield is about 51 %.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)CC1=CC=CC=C1Cl
2. InChI: InChI=1S/C9H9ClO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
3. InChIKey: LWGNDIMNCPMZOF-UHFFFAOYSA-N