4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione
- Product Name
- 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione
- CAS No.
- 720-94-5
- Chemical Name
- 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione
- Synonyms
- 4,4,4-TRIFLUORO-1-P-TOLYL-BUTANE-1,3-DIONE;1-(4-Methylphenyl)-4,4,4-Triflurobutane-1,3-Dione;4,4,4-TRIFLUORO-1-(4-METHYLPHENYL)BUTANE-1,3-DIONE;l-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione;AKOS B007344;AKOS MSC-0332;Dione/Diketone;uoro-1-(4-methyL;ART-CHEM-BB B007344;Celecoxib impurities1094
- CBNumber
- CB4148676
- Molecular Formula
- C11H9F3O2
- Formula Weight
- 230.18
- MOL File
- 720-94-5.mol
4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione Property
- Melting point:
- 44-46°C
- Boiling point:
- 269.9±35.0 °C(Predicted)
- Density
- 1.252±0.06 g/cm3(Predicted)
- vapor pressure
- 0.633Pa at 20℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- pka
- 5.91±0.25(Predicted)
- form
- Solid
- color
- Off-White to Light Beige
- Water Solubility
- 526.4mg/L at 20℃
- InChI
- InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
- InChIKey
- WRZMHTIRFOFFPY-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(C)C=C1)(=O)CC(=O)C(F)(F)F
- LogP
- 1.95 at 20℃
- CAS DataBase Reference
- 720-94-5(CAS DataBase Reference)
Safety
- Hazard Codes
- Xi
- Risk Statements
- 36/37/38
- Safety Statements
- 26-36/37/39
- HazardClass
- IRRITANT
- HS Code
- 2914790090
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Warning
- Hazard statements
-
H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation
- Precautionary statements
-
P261Avoid breathing dust/fume/gas/mist/vapours/spray.
P264Wash hands thoroughly after handling.
P264Wash skin thouroughly after handling.
P271Use only outdoors or in a well-ventilated area.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- VBP00104
- Product name
- 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione
- Purity
- Aldrich
- Packaging
- 1g
- Price
- $107
- Updated
- 2025/07/31
- Product number
- T2997
- Product name
- 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione
- Purity
- >98.0%(GC)
- Packaging
- 5g
- Price
- $46
- Updated
- 2025/07/31
- Product number
- T2997
- Product name
- 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione
- Purity
- >98.0%(GC)
- Packaging
- 25g
- Price
- $120
- Updated
- 2025/07/31
- Product number
- M320635
- Product name
- 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione
- Packaging
- 2g
- Price
- $135
- Updated
- 2021/12/16
- Product number
- M320635
- Product name
- 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione
- Packaging
- 5g
- Price
- $240
- Updated
- 2021/12/16
4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione Chemical Properties,Usage,Production
Chemical Properties
Pale Yellow Solid
Uses
A Celecoxib (Celebrex) intermediate.
Flammability and Explosibility
Non flammable
Synthesis
383-63-1
122-00-9
720-94-5
To a 500 mL single-necked flask was added 200 mL of a solvent mixture of acetonitrile-isopropanol (1:1, v/v), 200 mmol (26.8 mL) of 4'-methylacetophenone (I) and 600 mmol (72 mL) of trifluoroacetic acid ethyl ester (II) were added sequentially, followed by the addition of 360 mmol of potassium carbonate with a particle size of 600 nm. The reaction mixture was stirred at 40°C for 24 hours. Upon completion of the reaction, the potassium carbonate was recovered by filtration along with the by-product potassium bicarbonate, which could be regenerated and used after high temperature treatment. The filtrate was distilled under reduced pressure to recover the solvent and unreacted raw materials for subsequent use. To the distillation residue, an equal volume of water was added and the pH was adjusted to 6 with 10% hydrochloric acid solution, followed by extraction with ethyl acetate (70 mL each time) for four times. The organic phases were combined, concentrated and freeze-crystallized to give a light yellow solid product, 4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione (III) 45.6 g in 99.08% yield.
References
[1] Patent: CN103951549, 2016, B. Location in patent: Paragraph 0008; 0027-0028
[2] Patent: CN107759519, 2018, A. Location in patent: Paragraph 0033-0035
[3] Journal of Medicinal Chemistry, 2007, vol. 50, # 18, p. 4444 - 4452
[4] Journal of Medicinal Chemistry, 1997, vol. 40, # 9, p. 1347 - 1365
[5] Patent: WO2005/49014, 2005, A1. Location in patent: Page/Page column 137
4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione Preparation Products And Raw materials
Raw materials
Preparation Products
4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione Suppliers
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View Lastest Price from 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione manufacturers
- Product
- L- (4-Methylphenyl) -4, 4, 4-Trifluorobutane-1, 3-Dione 720-94-5
- Price
- US $180.00/kg
- Min. Order
- 1kg
- Purity
- 99%
- Supply Ability
- 20ton
- Release date
- 2024-06-06
- Product
- 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione 720-94-5
- Price
- US $34.00-1.20/kg
- Min. Order
- 1kg
- Purity
- 99%
- Supply Ability
- g-kg-tons, free sample is available
- Release date
- 2024-04-03
- Product
- l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione 720-94-5
- Price
- US $10.00-100.00/kg
- Min. Order
- 1kg
- Purity
- 99%
- Supply Ability
- 100 tons
- Release date
- 2024-03-11