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Diethyl hexafluoroglutarate

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Name

Diethyl hexafluoroglutarate

EINECS 207-035-2
CAS No. 424-40-8 Density 1.365 g/cm3
PSA 52.60000 LogP 2.01850
Solubility N/A Melting Point N/A
Formula C9H10F6O4 Boiling Point 224 °C at 760 mmHg
Molecular Weight 296.166 Flash Point 86.9 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 424-40-8 (DIETHYL HEXAFLUOROGLUTARATE) Hazard Symbols CorrosiveC
Synonyms

Glutaricacid, hexafluoro-, diethyl ester (7CI,8CI);Pentanedioic acid, hexafluoro-,diethyl ester (9CI);Diethyl hexafluoroglutarate;Diethyl perfluoroglutarate;NSC 63360;

Article Data 9

Diethyl hexafluoroglutarate Specification

The Diethyl hexafluoroglutarate, with the CAS registry number 424-40-8 and EINECS registry number 207-035-2, has the IUPAC name of diethyl 2,2,3,3,4,4-hexafluoropentanedioate. And the molecular formula of this chemical is C9H10F6O4. In addition, it is also named as Pentanedioic acid, 2,2,3,3,4,4-hexafluoro-, diethyl ester.

The physical properties of Diethyl hexafluoroglutarate are as following: (1)ACD/LogP: 4.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.32; (4)ACD/LogD (pH 7.4): 4.32; (5)ACD/BCF (pH 5.5): 1129.46; (6)ACD/BCF (pH 7.4): 1129.46; (7)ACD/KOC (pH 5.5): 5331.44; (8)ACD/KOC (pH 7.4): 5331.44; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.362; (14)Molar Refractivity: 48.17 cm3; (15)Molar Volume: 216.8 cm3; (16)Polarizability: 19.09×10-24cm3; (17)Surface Tension: 24.3 dyne/cm; (18)Density: 1.365 g/cm3; (19)Flash Point: 86.9 °C; (20)Enthalpy of Vaporization: 46.05 kJ/mol; (21)Boiling Point: 224 °C at 760 mmHg; (22)Vapour Pressure: 0.0935 mmHg at 25°C.

Uses of Diethyl hexafluoroglutarate: It can react with dichlorobenzyllithium to produce 1,1,7,7-tetrachloro-3,3,4,4,5,5-hexafluoro-1,7-diphenyl-heptane-2,6-dione. This reaction will need solvents diethyl ether, tetrahydrofuran and hexane. The reaction time is 7 hours with temperature of -115°C, and the yield is about 85%.

Diethyl hexafluoroglutarate can react with dichlorobenzyllithium to produce 1,1,7,7-tetrachloro-3,3,4,4,5,5-hexafluoro-1,7-diphenyl-heptane-2,6-dione

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting 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)(C(=O)OCC)C(F)(F)C(F)(F)C(=O)OCC
(2)InChI: InChI=1/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3
(3)InChIKey: MSDPXVBLFJODJO-UHFFFAOYAN

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 4200mg/kg (4200mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 53, 1982.
rat LC50 inhalation 1300mg/m3/4H (1300mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 53, 1982.
rat LD50 oral 5gm/kg (5000mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 53, 1982.

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