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Ethyl 3-hydroxy-4,4,4-trifluorobutyrate

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Name

Ethyl 3-hydroxy-4,4,4-trifluorobutyrate

EINECS 206-750-7
CAS No. 372-30-5 Density 1.28 g/cm3
PSA 46.53000 LogP 0.86280
Solubility Insoluble in water Melting Point 23 °C
Formula C6H9F3O3 Boiling Point 208.4 °C at 760 mmHg
Molecular Weight 186.131 Flash Point 85.6 °C
Transport Information N/A Appearance clear combustible liquid, lachrymator.
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 372-30-5 (Ethyl 3-hydroxy-4,4,4-trifluorobutyrate) Hazard Symbols FlammableF,IrritantXi
Synonyms

Butyricacid, 4,4,4-trifluoro-3-hydroxy-, ethyl ester (6CI,7CI,8CI);Ethyl 4,4,4-trifluoro-3-hydroxybutanoate;

Article Data 1

Ethyl 3-hydroxy-4,4,4-trifluorobutyrate Specification

The CAS register number of Ethyl 3-hydroxy-4,4,4-trifluorobutyrate is 372-30-5. It also can be called as Butanoic acid,4,4,4-trifluoro-3-hydroxy-, ethyl ester and the IUPAC name about this chemical is ethyl 4,4,4-trifluoro-3-hydroxybutanoate. The molecular formula about this chemical is C6H9F3O3 and molecular weight is 186.13.

Physical properties about Ethyl 3-hydroxy-4,4,4-trifluorobutyrate are: (1)ACD/LogP: 1.58; (2)ACD/LogD (pH 5.5): 1.58; (3)ACD/LogD (pH 7.4): 1.58; (4)ACD/BCF (pH 5.5): 9.38; (5)ACD/BCF (pH 7.4): 9.38; (6)ACD/KOC (pH 5.5): 172.83; (7)ACD/KOC (pH 7.4): 172.82; (8)#H bond acceptors: 3 #H bond donors: 1; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 35.Å2; (11)Index of Refraction: 1.378; (12)Molar Refractivity: 33.57 cm3; (13)Molar Volume: 145.3 cm3; (14)Polarizability: 13.3x10-24cm3; (15)Surface Tension: 27.6 dyne/cm; (16)Enthalpy of Vaporization: 51.72 kJ/mol; (17)Boiling Point: 208.4 °C at 760 mmHg; (18)Vapour Pressure: 0.0496 mmHg at 25°C.

Preparation: this chemical can be prepared by Ethyl-trifluoracetylaceton. This reaction will need reagent sodium borohydride. The yield is about 68%.

Uses of Ethyl 3-hydroxy-4,4,4-trifluorobutyrate: it can be used to produce 4,4,4-trifluoro-butane-1,3-diol. This reaction will need reagent LiAlH4 and solvent diethyl ether with reaction time of 1 hours. The yield is about 83%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(O)CC(=O)OCC
(2)InChI: InChI=1/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3
(3)InChIKey: ZWEDFBKLJILTMC-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3
(5)Std. InChIKey: ZWEDFBKLJILTMC-UHFFFAOYSA-N

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