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424-40-8

Basic Information
CAS No.: 424-40-8
Name: Pentanedioic acid,2,2,3,3,4,4-hexafluoro-, 1,5-diethyl ester
Article Data: 9
Cas Database
Molecular Structure:
Molecular Structure of 424-40-8 (Pentanedioic acid,2,2,3,3,4,4-hexafluoro-, 1,5-diethyl ester)
Formula: C9H10F6O4
Molecular Weight: 296.166
Synonyms: Glutaricacid, hexafluoro-, diethyl ester (7CI,8CI);Pentanedioic acid, hexafluoro-,diethyl ester (9CI);Diethyl hexafluoroglutarate;Diethyl perfluoroglutarate;NSC 63360;
EINECS: 207-035-2
Density: 1.365 g/cm3
Melting Point: N/A
Boiling Point: 224 °C at 760 mmHg
Flash Point: 86.9 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: CorrosiveC
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
PSA: 52.60000
LogP: 2.01850
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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.