CAS No.684-76-4,5,5,5-TRIFLUORO-4-OXOPENTANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	684-76-4
Name:	5,5,5-TRIFLUORO-4-OXOPENTANOIC ACID
Article Data:	1

Formula:	C₅H₅F₃O₃
Molecular Weight:	170.088
Synonyms:	5,5,5-Trifluoro-4-oxopentanoic acid;
Density:	1.426 g/cm³
Boiling Point:	213.1 °C at 760 mmHg
Flash Point:	82.7 °C
PSA:	54.37000
LogP:	0.98260

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Specification

The CAS register number of Pentanoic acid,5,5,5-trifluoro-4-oxo- is 684-76-4. The systematic name about this chemical is 5,5,5-trifluoro-4-oxopentanoic acid. The molecular formula about this chemical is C₅H₅F₃O₃ and the molecular weight is 170.09.

Physical properties about Pentanoic acid,5,5,5-trifluoro-4-oxo- are: (1)ACD/LogP: 0.78; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.75; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 54.37 Å²; (10)Index of Refraction: 1.374; (11)Molar Refractivity: 27.26 cm³; (12)Molar Volume: 119.2 cm³; (13)Polarizability: 10.8x10^-24cm³; (14)Surface Tension: 31.1 dyne/cm; (15)Density: 1.426 g/cm³; (16)Flash Point: 82.7 °C; (17)Enthalpy of Vaporization: 49.52 kJ/mol; (18)Boiling Point: 213.1 °C at 760 mmHg; (19)Vapour Pressure: 0.0653 mmHg at 25 °C.

Preparation: this chemical can be prepared by 3-(5-butyl-4-sec-butyl-5-hydroxy-2-trifluoromethyl-2,5-dihydro-oxazol-2-yl)-propionic acid tert-butyl ester. This reaction will need reagent of HCO₂H. The reaction time is 12 hours with reaction temperature of 25 °C. The yield is about 75%.

Uses of Pentanoic acid,5,5,5-trifluoro-4-oxo-: it can be used to produce 5-hydroxy-1-(2-thienyl)-5-trifluoromethyl-2-pyrrolidinone with 2-thiophen-3-yl-ethylamine. This reaction will need reagent of benzene. This reaction needs heating. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(=O)CCC(O)=O
(2)InChI: InChI=1/C5H5F3O3/c6-5(7,8)3(9)1-2-4(10)11/h1-2H2,(H,10,11)
(3)InChIKey: JUYJVMZMNMXMCE-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C5H5F3O3/c6-5(7,8)3(9)1-2-4(10)11/h1-2H2,(H,10,11)
(5)Std. InChIKey: JUYJVMZMNMXMCE-UHFFFAOYSA-N