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| | 3-CHLORO-2,4-PENTANEDIONE Basic information |
| Product Name: | 3-CHLORO-2,4-PENTANEDIONE | | Synonyms: | 3-Chloro-2,4-pentanedione,98%;3-Chloro-2,4-pentanedione3-Chloroacetylacetone;3-Chloro-2,4-pentanedione, 98% 5ML;3-Chloro-2,4-pentanedione 97%;3-Cl-ACAC;3-Chloroacetylacetone for synthesis;3-CHLORO-2,4-PENTANEDIONE;2,4-Pentanedione, 3-chloro- | | CAS: | 1694-29-7 | | MF: | C5H7ClO2 | | MW: | 134.56 | | EINECS: | 216-902-4 | | Product Categories: | | | Mol File: | 1694-29-7.mol |  |
| | 3-CHLORO-2,4-PENTANEDIONE Chemical Properties |
| Melting point | -15 °C | | Boiling point | 49-52 °C/18 mmHg (lit.) | | density | 1.1921 g/mL at 20 °C (lit.) | | vapor pressure | 15 hPa (20 °C) | | refractive index | n20/D 1.483(lit.) | | Fp | 54 °F | | storage temp. | 2-8°C | | solubility | 7.65g/l | | form | Liquid | | pka | 6.77±0.46(Predicted) | | Specific Gravity | 1.129 | | color | Clear yellow to very deep brown | | PH | 3.9 (7.65g/l, H2O, 20℃) | | explosive limit | 2.1%(V) | | BRN | 605870 | | InChI | 1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3 | | InChIKey | VLRGXXKFHVJQOL-UHFFFAOYSA-N | | SMILES | CC(=O)C(Cl)C(C)=O | | CAS DataBase Reference | 1694-29-7(CAS DataBase Reference) | | EPA Substance Registry System | 2,4-Pentanedione, 3-chloro- (1694-29-7) |
| Hazard Codes | Xi | | Risk Statements | 36/37/38 | | Safety Statements | 26 | | RIDADR | UN 1224 3/PG 3 | | WGK Germany | 3 | | F | 19 | | Autoignition Temperature | 485 °C | | TSCA | TSCA listed | | HS Code | 2914 79 00 | | HazardClass | 3.1 | | PackingGroup | II | | Storage Class | 3 - Flammable liquids | | Hazard Classifications | Eye Irrit. 2
Flam. Liq. 3
Skin Irrit. 2
STOT SE 3 |
| | 3-CHLORO-2,4-PENTANEDIONE Usage And Synthesis |
| Chemical Properties | clear yellow to very deep brown liquid | | Uses | 3-Chloro-2,4-pentanedione was used in the synthesis of tetrathiafulvenyl-acetylacetonate (TTFSacacH), precursor of novel redox-active ligands. | | General Description | The tautomeric properties of 3-chloro-2,4-pentanedione were studied using gas electron diffraction (GED) and quantum chemical calculations. | | Synthesis | The general procedure for the synthesis of 3-chloro-2,4-pentanedione from acetylacetone under solvent-free conditions was as follows: first, a temperature control device was installed to maintain the reaction temperature at 15°C and the system pressure was adjusted to 1-2 atm. Acetylacetone was introduced continuously into the reaction system via a metering pump at a flow rate of 1 mol/h and chlorine at a flow rate of 1.0 mol/h. The reaction time was strictly controlled to 20 seconds. During the reaction, the temperature at the reactor outlet was gradually increased to 35 °C and the temperature at the outlet of Pipeline 2 was increased to 25 °C. The reaction lasted for 1 h and was terminated and sampled for gas phase analysis. The results showed that the reaction selectivity was 83.1% and the quantitative yield was 79.2%. | | References | [1] Patent: CN105418548, 2016, A. Location in patent: Paragraph 0017
[2] Journal of the Chinese Chemical Society (Taipei, Taiwan), 1997, vol. 44, # 3, p. 309 - 312
[3] Journal of Organic Chemistry, 1995, vol. 60, # 10, p. 3074 - 3083
[4] Advanced Synthesis and Catalysis, 2015, vol. 357, # 1, p. 148 - 158
[5] Journal of the American Chemical Society, 1945, vol. 67, p. 395,399 |
| | 3-CHLORO-2,4-PENTANEDIONE Preparation Products And Raw materials |
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