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CAS No.: | 335-67-1 |
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Name: | Pentadecafluorooctanoic acid |
Article Data: | 33 |
Molecular Structure: | |
Formula: | C8HF15O2 |
Molecular Weight: | 414.071 |
Synonyms: | Hexanoyl fluoride, 3,3,4,4,5,5,6,6,6-nonafluoro-2-oxo-;Pentadecafluoro-1-octanoic acid;Perfluorocaprylic acid; |
EINECS: | 206-397-9 |
Density: | 1.745 g/cm3 |
Melting Point: | 55-56 °C(lit.) |
Boiling Point: | 188 °C at 760 mmHg |
Flash Point: | 62.1 °C |
Solubility: | 3.4 g/L in water |
Appearance: | white or off-white powder |
Hazard Symbols: | C, Xi, F, T |
Risk Codes: | 22-34-52/53-39/23/24/25-23/24/25-11 |
Safety: | 26-36/37/39-45-36/37 |
Transport Information: | UN 3261 8/PG 3 |
PSA: | 37.30000 |
LogP: | 4.44510 |
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The Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, with CAS registry number 335-67-1, belongs to the product categories of Fluorochemical Surfactants; Analytical Chemistry; Functional Materials; Ion-Pair Reagents for HPLC; LC/MS Ion-Pair Reagents for Basic Samples; Surfactants; Fluorous Chemistry; Fluorous Compounds; Synthetic Organic Chemistry. It has the IUPAC name 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid. However, this chemical which is incompatible with bases, oxidizing agents or reducing agents should be sealed in the cool and dry place. Keep it away from oxides, moisture and heat and maintain the room temperature 2-8°C. What's more, it's used for the manufacture of derivatives and its sodium salt, ammonium salt can be used for synthesis of PTFE.
Other characteristics of the Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro- can be summarised as followings: (1)ACD/LogP: 7.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 84.3; (6)ACD/BCF (pH 7.4): 81.13; (7)ACD/KOC (pH 5.5): 72.3; (8)ACD/KOC (pH 7.4): 69.58; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.289; (14)Molar Refractivity: 42.89 cm3; (15)Molar Volume: 237.2 cm3; (16)Polarizability: 17×10-24cm3; (17)Surface Tension: 16.8 dyne/cm; (18)Density: 1.745 g/cm3; (19)Flash Point: 62.1 °C; (20)Enthalpy of Vaporization: 46.77 kJ/mol; (21)Boiling Point: 188 °C at 760 mmHg; (22)Vapour Pressure: 0.274 mmHg at 25°C.
Production method of the Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-: Add the liquid hydrogen fluoride, Xin chloride and a small amount of n-butyl mercaptan into the cell of nickel-iron anode and cathode electrodes. Keep the Xin chloride adding with 2500A DC in order to the concentration of electrolytic solution. The electrolyte temperature should be controlled at 24 °C and the voltage is 5 ~ 8V. Please release the gas (below -30°C, 0.042MPa). Through the neutralization, sulfuric acid and distillation, the product could be made(1.33kPa,91.5~93.5°C).
Electrolysis: 2HF→H2+F2;C7H15COCl+15F2→C7H15COF+14HF+HCl
Esterification: C7H15COF+2NaOH→C7H15CONa+NaF+H2O; C7H15CONa+H2SO4→C7H15COH+Na2SO4
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. 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(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
2.InChI: InChI=1/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
3.InChIKey:SNGREZUHAYWORS-UHFFFAOYAQ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | intraperitoneal | 189mg/kg (189mg/kg) | Toxicology and Applied Pharmacology. Vol. 70, Pg. 362, 1983. |