ChemicalBook > CAS DataBase List > 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione

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

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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)

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Safety

Hazard Codes: Xi
Risk Statements: 36/37/38
Safety Statements: 26-36/37/39
HazardClass: IRRITANT
HS Code: 2914790090

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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.

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N-Bromosuccinimide Price

Sigma-Aldrich

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

TCI Chemical

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

TCI Chemical

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

TRC

Product number: M320635
Product name: 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione
Packaging: 5g
Price: $240
Updated: 2021/12/16

TRC

Product number: M320635
Product name: 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione
Packaging: 2g
Price: $135
Updated: 2021/12/16

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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

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View Lastest Price from 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione manufacturers

Hebei Zhuanglai Chemical Trading Co.,Ltd

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

Henan Fengda Chemical Co., Ltd

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

Wuhan Xinhao Biotechnology Co., Ltd

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

720-94-5, 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedioneRelated Search:

4-Bromobenzotrifluoride Methylparaben 3-Fluorobenzotrifluoride 2-Methylbenzotrifluoride Tribenuron methyl Acetoacetamide Dimethylglyoxime Benzotrifluoride 4-Fluorobenzotrifluoride Methyl acrylate Methyl salicylate Methanol PHENYL VALERATE 1,4-Bis(trifluoromethyl)-benzene 2,3-Butanedione 3-Aminobenzotrifluoride N-De(4-sulfonaMidophenyl)-N'-(4-sulfonaMidophenyl) Celecoxib Celecoxib 2-Methyl Analog

4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione

4,4,4-Trifluoro-1-(4-Methylphenyl)-1,3-Butanedione

1-(4-Methylphenyl)-4,4,4-Triflurobutane-1,3-Dione

3-(4-METHYLBENZOYL)-1,1,1-TRIFLUOROACETONE

1-(4-METHYLPHENYL)-4,4,4-TRIFLUOROBUTANE-1,3-DIONE

AKOS MSC-0332

AKOS B007344

4,4,4-TRIFLUORO-1-P-TOLYL-BUTANE-1,3-DIONE

4,4,4-TRIFLUORO-1-(4-METHYLPHENYL)BUTANE-1,3-DIONE

4-(4'-METHYLPHENYL)-1,1,1-TRIFLUORO-2,4-BUTANEDIONE

ART-CHEM-BB B007344

l-(4-methylphenyl)-4,4,4-trifluorobutane-1,3-dione

(1,3-Butanedione-4, 4,4-trifluoro 1-(4-Methylphenyl)-1-P-tolyl

1,1,1-Trifluoro-4-(4-methylphenyl)-2,4-butanedione

4-(4-Methylphenyl)-1,1,1-trifluorobutane-2,4-dione

4,4,4-Trifluoro-1-p-tolyl -1,3-butanedione

4-Methyl-1-(4,4,4-Trifluoro-3-oxobutanoyl)benzene

L-(4-MethylPhenyl)-4,4,4-TrifluoroButane-1,3-Dione,Celicoxib

4,4,4-trifluoro-1-(4-methylphenyl)-1,3-butanedione(intermediate of celecoxib)

1-(4-METHYLPHENYL)-4,4,4-TRIFLUOROBUANE-1,

(4-Methylbenzoyl)trifluoroacetone

1,3-Butanedione,4,4,4-trifluoro-1-(4-Methylphenyl)-

1,3-Butanedione, 4,4,4-trifluoro-1-p-tolyl-

4,4,4-Trifluoro-1-(<i>p</i>-tolyl)-1,3-butanedione

Benzene, 1-(3-trifluoromethyl-3-hydroxypropenoyl)-4-methyl-

Celecoxib Related Compound 4

4,4,4-Trifluoro-1-(4-Methylphenyl)-1,3-Butanediol

uoro-1-(4-methyL

1-(p-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione

l-(4-Methylphenyl)-4/4/4-trifluorobutane-l/3* dione

4,4.4-trifluoro-l-(4-methylphenyl)butane-l,3-dione [Diketone]

Celecoxib impurities1094

1-(4-Methylphenyl)-4,4,4-Trifluoro-Butane-1,3-Dione (CXB-I)

720-94-5 l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione

4, 4, 4-Trifluor〇-1-(4-methylphenyl)-1，3-butanedione

1-(4-Methyl Phenyl)-4,4,4-Trifluorobutane-3-Dione (Diketone)

1-( 4-Methy-Phenyt)-4.4,4 Trifluorobutane-1,3-Dione

1-(4-Methylphenyl)-4,4,4-Trifluoro-Butane-1,3-Dione (Dione/Diketone)

Celecoxib Related Compound 4 4,4,4-trifluoro-1-p-tolylbutane-1,3-dione

Dione/Diketone

TrifluoroButane-1,3-Dione

1-(4-Methylphenyl)-4,4,4-Trifluorobutane-1,3-Dione 4,4,4-Trifluoro-1-(p-tolyl)-1,3-butanedione

1-(4-METHYL PHENYL)-4,4,4-TRIFLUROBUTANE-3-DIONE???(DIKETONE)

720-94-5

C11H9O2F3

API intermediates

(intermediate of celecoxib)

Aromatics Compounds

Osteoarthritis and Rheumatoid Arthritis

Aromatics

Intermediates & Fine Chemicals

Pharmaceuticals

pharmaceutical

720-94-5