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

Inquiry
  Post Date: Feb 10,2017
  Expiry Date: Feb 10,2018
  Detailed Description: Cas No. :720-94-5 Specs:99.00%
Chemical and Physical Properties
【Appearance】
Pale yellow solid
【Density】
1.253 g/cm3
【Melting Point】
44-46°C
【Boiling Point】
269.893 °C at 760 mmHg
【Refractive Index】
1.466
【Flash Point】
269.893 °C at 760 mmHg
【Storage temp】
-20°C Freezer
Safety and Handling
【Risk Statements】
R36/37/38
【Safety Statements 】
26-36/37/39
【HazardClass】
IRRITANT
【Safety】
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36/37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
HazardClass:IRRITANT
【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%.

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%.

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.
Use and Manufacturing
【Use and Manufacturing】
A Celecoxib (Celebrex) intermediate
【Usage】
A Celecoxib (Celebrex) intermediate
Biomedical Effects and Toxicity
【Therapeutic Uses】
A Celecoxib (Celebrex) intermediate

  CAS Registry Number:

720-94-5
  Synonyms: ;4,4,4-Trifluoro-1-[4-(methyl)phenyl]-butane-1,3-dione;l-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione;1-(4-methylphenyl)-4,4,4-trifluoro-butane-1,3-dione;4,4,4-Trifluoro-1-(4-Methylphenyl)butane-1,3-dione;
  Molecular Formula: C11H9F3O2
  Molecular Weight: 230.1832
  Molecular Structure: 720-94-5 4,4,4-Trifluoro-1-(4-methylphenyl)-1,3-butanedione

  Company: Hangzhou Pharma & Chem Co.,Ltd.     [ China ]          
  Contact: Mr.Chen
  Tel: +86-571-87040515
  Fax: +86-571-87214761
  Email: chenhk@hzph.com
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