methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate supplier

Name
METHYL 3-(TRIFLUOROMETHYL)BENZOYLACETATE
EINECS
CAS No. 93618-66-7
Article Data6
CAS DataBase
Density 1.289 g/cm³
Solubility
Melting Point 94-96°C
Formula C₁₁H₉F₃O₃
Boiling Point 248.7 °C at 760 mmHg
Molecular Weight 246.186
Flash Point 101.2 °C
Transport Information
Appearance White to light yellow crystal powder
Safety 24/25
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Methyl 3-trifluoromethylbenzoylacetate;Methyl 3-(trifluoromethyl)benzoylacetate;Benzenepropanoic acid, β-oxo-3-(trifluoromethyl)-, methyl ester;
PSA 43.37000
LogP 2.45120

methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate Specification

The methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate, with the CAS registry number 93618-66-7, is also called Benzenepropanoic acid, β-oxo-3-(trifluoromethyl)-, methyl ester. It is a kind of white to light yellow crystal powder, and belongs to the product category of Benzoic acid. And the molecular formula of the chemical is C₁₁H₉F₃O₃.

The characteristics of methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate are as followings: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 43.37 Å²; (7)Index of Refraction: 1.459; (8)Molar Refractivity: 52.3 cm³; (9)Molar Volume: 190.9 cm³; (10)Polarizability: 20.73×10^-24cm³; (11)Surface Tension: 31.9 dyne/cm; (12)Density: 1.289 g/cm³; (13)Flash Point: 101.2 °C; (14)Enthalpy of Vaporization: 48.59 kJ/mol; (15)Boiling Point: 248.7 °C at 760 mmHg; (16)Vapour Pressure: 0.0239 mmHg at 25°C.

This chemical irritates to eyes, respiratory system and skin. Therefore, you had better avoid contact with skin and eyes while dealing with it.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C(=O)CC(=O)OC)c1
(2)InChI: InChI=1/C11H9F3O3/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
(3)InChIKey: RPRMYRPHNDGZOY-UHFFFAOYAU

Product Name

METHYL 3-(TRIFLUOROMETHYL)BENZOYLACETATE

methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate Specification

Related Products

Hot Products