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CAS No.: | 356-27-4 |
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Name: | ETHYL HEPTAFLUOROBUTYRATE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C6H5F7O2 |
Molecular Weight: | 242.093 |
Synonyms: | Butanoicacid, heptafluoro-, ethyl ester (9CI);Butyric acid, heptafluoro-, ethyl ester(6CI,8CI);Ethyl 2,2,3,3,4,4,4-heptafluorobutyrate;Ethyl heptafluorobutanoate;Ethyl perfluorobutanoate;Ethyl perfluorobutyrate;NSC 3639; |
EINECS: | 206-602-1 |
Density: | 1.396 g/mL at 25 °C(lit.) |
Boiling Point: | 95.492 °C at 760 mmHg |
Flash Point: | 14.444 °C |
Solubility: | Slightly soluble in water |
Appearance: | Clear colorless liquid |
Hazard Symbols: | F,Xi |
Risk Codes: | 11-36/37/38-10 |
Safety: | 16-26-33-36 |
Transport Information: | UN 3272 3/PG 2 |
PSA: | 26.30000 |
LogP: | 2.38240 |
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Reported in EPA TSCA Inventory.
The Ethyl heptafluorobutyrate, with the CAS registry number 356-27-4, is also known as Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, ethyl ester. Its EINECS registry number is 206-602-1. This chemical's molecular formula is C6H5F7O2 and molecular weight is 242.09. What's more, its IUPAC name is called Ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
Physical properties about Ethyl heptafluorobutyrate are: (1)ACD/LogP: 2.911; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 95.96; (6)ACD/BCF (pH 7.4): 95.96; (7)ACD/KOC (pH 5.5): 912.80; (8)ACD/KOC (pH 7.4): 912.80; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.31; (14)Molar Refractivity: 32.664 cm3; (15)Molar Volume: 169.337 cm3; (16)Polarizability: 12.949×10-24 cm3; (17)Surface Tension: 17.72 dyne/cm; (18)Density: 1.43 g/cm3; (19)Flash Point: 14.444 °C; (20)Enthalpy of Vaporization: 33.511 kJ/mol; (21)Boiling Point: 95.492 °C at 760 mmHg; (22)Vapour Pressure: 45.33 mmHg at 25 °C.
Uses of Ethyl heptafluorobutyrate: it is used to produce other chemicals. For example, it can react with acetic acid ethyl ester to get 4,4,5,5,6,6,6-Heptafluoro-3-oxo-hexanoic acid ethyl ester. The reaction occurs with reagents sodium ethylate and diethyl ether.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. And it may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. Therefore, you should wear suitable protective clothing. What's more, you should keep away from sources of ignition. In case of contacting with eyes, you should 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)F
(2) InChI: InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
(3) InChIKey: JVHJRIQPDBCRRE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 2, Pg. 299, 1950. |