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Cas Database |
| Name |
l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione |
EINECS | 615-712-2 |
| CAS No. | 720-94-5 | Density | 1.253 g/cm3 |
| PSA | 34.14000 | LogP | 2.69920 |
| Solubility | 526.4mg/L at 20℃ | Melting Point |
44-46 °C |
| Formula | C11H9F3O2 | Boiling Point | 269.893 °C at 760 mmHg |
| Molecular Weight | 230.186 | Flash Point | 94.098 °C |
| Transport Information | N/A | Appearance | Pale yellow solid |
| Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | Xi |
| Synonyms |
1,3-Butanedione,4,4,4-trifluoro-1-p-tolyl- (6CI,8CI);(4-Methylbenzoyl)trifluoroacetone;1,1,1-Trifluoro-4-(4-methylphenyl)-2,4-butanedione;1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione;4,4,4-Trifluoro-1-(4-methylphenyl)-1,3 butanedione;4-(4-Methylphenyl)-1,1,1-trifluorobutane-2,4-dione;4-Methyl-1-(4,4,4-trifluoro-3-oxobutanoyl)benzene; |
Article Data | 71 |
l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione Synthetic route
- 383-63-1
ethyl trifluoroacetate,
- 122-00-9
para-methylacetophenone
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
| Conditions | Yield |
|---|---|
| With sodium In ethanol at 20℃; for 3.2h; Temperature; | 100% |
| With potassium carbonate In isopropyl alcohol; acetonitrile at 40℃; for 24h; Temperature; Solvent; | 99.08% |
| With tert-butyl methyl ether; sodium ethanolate In ethanol at 25℃; for 24h; Claisen Condensation; Inert atmosphere; | 99.8% |
- 122-00-9
para-methylacetophenone
- 76-05-1
trifluoroacetic acid
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
| Conditions | Yield |
|---|---|
| Stage #1: para-methylacetophenone With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.5h; Inert atmosphere; Stage #2: trifluoroacetic acid In tetrahydrofuran; mineral oil at 20℃; for 5h; Inert atmosphere; | 100% |
| With sodium In methanol at 20 - 80℃; for 10h; | 95% |
- 421-50-1
1,1,1-trifluoro-2-propanone
- 874-60-2
4-methyl-benzoyl chloride
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
| Conditions | Yield |
|---|---|
| Stage #1: 1,1,1-trifluoro-2-propanone With sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃; for 1h; Stage #2: 4-methyl-benzoyl chloride In tetrahydrofuran; mineral oil at 40℃; for 2h; Reagent/catalyst; | 96.1% |
- 354-32-5
trifluoracetyl chloride
- 122-00-9
para-methylacetophenone
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
| Conditions | Yield |
|---|---|
| Stage #1: para-methylacetophenone With sodium methylate In di-isopropyl ether at 50℃; for 6h; Stage #2: trifluoracetyl chloride In toluene at 40℃; for 2h; Reagent/catalyst; Concentration; Temperature; Solvent; | 93% |
- 354-34-7
trifluoroacetyl fluoride
- 122-00-9
para-methylacetophenone
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
| Conditions | Yield |
|---|---|
| Stage #1: para-methylacetophenone With sodium methylate In di-isopropyl ether at 30℃; for 6h; Stage #2: trifluoroacetyl fluoride at 40℃; for 2h; | 92.2% |
- 354-31-4
trifluoroacetyl bromide
- 122-00-9
para-methylacetophenone
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
| Conditions | Yield |
|---|---|
| Stage #1: para-methylacetophenone With sodium ethanolate In diethyl ether at 40℃; for 6h; Stage #2: trifluoroacetyl bromide In acetonitrile at 50℃; for 3h; | 91.2% |
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
- 17852-52-7, 27918-19-0
4-hydrazinobenzene-1-sulfonamide hydrochloride
- 169590-42-5
4-[5-(4-(methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulphonamide
| Conditions | Yield |
|---|---|
| at 90℃; Temperature; | 99% |
| In ethanol Reflux; | 90% |
| In methanol; water at 120℃; under 24002.4 Torr; for 0.221667h; Temperature; Pressure; Time; Solvent; Flow reactor; | 85% |
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
- 762-21-0
acetylenedicarboxylic acid diethyl ester
| Conditions | Yield |
|---|---|
| With Bis(p-nitrophenyl) phosphate; phenylsilane; C28H21P*C19H22NO4PS In toluene at 40℃; for 40h; Inert atmosphere; enantioselective reaction; | 99% |
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
- 169590-42-5
4-[5-(4-(methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulphonamide
| Conditions | Yield |
|---|---|
| In ethanol for 24h; Solvent; Inert atmosphere; Reflux; | 98.8% |
| Stage #1: 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione; 4-hydrazinobenzene-1-sulfonamide hydrochloride With hydrogenchloride In water at 100℃; for 2h; Stage #2: In methanol; water; toluene at 70℃; for 1h; | 93.3% |
- 720-94-5
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
- 921617-76-7
4-(5-p-methylphenyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonic acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In isopropyl alcohol at 55 - 65℃; Temperature; | 98% |
l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione Specification
The IUPAC name of l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione is 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione. With the CAS registry number 720-94-5, it is also named as 3-(4-methylbenzoyl)-1,1,1-trifluoroacetone; AKOS MSC-0332. The product's categories are API intermediates, aromatics compounds, osteoarthritis and rheumatoid arthritis, aromatics, intermediates & fine chemicals and pharmaceuticals. It is pale yellow solid which can be used as Celecoxib (Celebrex) intermediate.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.493; (4)ACD/LogD (pH 7.4): 2.173; (5)ACD/BCF (pH 5.5): 245.995; (6)ACD/BCF (pH 7.4): 11.777; (7)ACD/KOC (pH 5.5): 1632.265; (8)ACD/KOC (pH 7.4): 78.148; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.466; (13)Molar Refractivity: 50.858 cm3; (14)Molar Volume: 183.764 cm3; (15)Polarizability: 20.162×10-24 cm3; (16)Surface Tension: 32.378 dyne/cm; (17)Enthalpy of Vaporization: 50.805 kJ/mol; (18)Vapour Pressure: 0.007 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 11; (21)Exact Mass: 230.055464; (22)MonoIsotopic Mass: 230.055464; (23)Topological Polar Surface Area: 34.1; (24)Heavy Atom Count: 16
Preparation of l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione: It can be obtained by 1-p-tolyl-ethanone andtrifluoroacetic acid ethyl ester. This reaction needs reagent NaOMe and solvent methanol by heating. The reaction time is 24 hours. The yield is 94%.
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Uses of l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione: It can react with 4-hydrazino-benzenesulfonic acid amide; hydrochloride to get 4-(5-p-tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide. This reaction needs solvent ethanol by heating. The reaction time is 20 hours. The yield is 46%.
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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: Cc1ccc(cc1)C(=O)CC(=O)C(F)(F)F;
2. InChI: InChI=1/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3.
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