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| CAS No.: | 85068-30-0 |
|---|---|
| Name: | 2',4'-Difluoropropiophenone |
| Article Data: | 4 |
| Molecular Structure: | |
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|
|
| Formula: | C9H8F2O |
| Molecular Weight: | 170.159 |
| Synonyms: | 1-(2,4-Difluorophenyl)-1-propanone;2,4-Difluoropropiophenone; |
| EINECS: | 285-291-4 |
| Density: | 1.193 g/cm3 |
| Boiling Point: | 201.3 °C at 760 mmHg |
| Flash Point: | 74.8 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colourless to light yellow liquid |
| Hazard Symbols: |
 Xi, T
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36-36/37 |
| PSA: | 17.07000 |
| LogP: | 2.55750 |
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Specification
The IUPAC name of 1-Propanone,1-(2,4-difluorophenyl)- is 1-(2,4-difluorophenyl)propan-1-one. With the CAS registry number 85068-30-0, it is also named as 2',4'-Difluoropropiophenone. The product's categories are Aromatic Propiophenones (substituted); Adehydes, Acetals & Ketones; Fluorine Compounds. It is clear colourless to light yellow liquid which is insoluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 16.91; (6)ACD/BCF (pH 7.4): 16.91; (7)ACD/KOC (pH 5.5): 263.47; (8)ACD/KOC (pH 7.4): 263.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 40.9 cm3; (14)Molar Volume: 145.8 cm3; (15)Polarizability: 16.21×10-24 cm3; (16)Surface Tension: 31.8 dyne/cm; (17)Enthalpy of Vaporization: 44.72 kJ/mol; (18)Vapour Pressure: 0.188 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 170.054321; (22)MonoIsotopic Mass: 170.054321; (23)Topological Polar Surface Area: 17.1; (24)Heavy Atom Count: 12; (25)Complexity: 170.
Preparation of 1-Propanone,1-(2,4-difluorophenyl)-: It can be obtained by propionyl chloride and 1,3-difluoro-benzene. This reaction needs reagent AlCl3 at r.t. to 65 deg C. The yield is 85%.
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Uses of 1-Propanone,1-(2,4-difluorophenyl)-: It can react with acetic acid ; manganese (III)-compound to get acetic acid 2-(2,4-difluoro-phenyl)-1-methyl-2-oxo-ethyl ester. This reaction needs solvent cyclohexane by heating. The yield is 85%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1ccc(F)cc1F)CC
2. InChI:InChI=1/C9H8F2O/c1-2-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
3. InChIKey:UZWOADNMVRRYDE-UHFFFAOYAQ