Name: PERFLUORO-2,5,8-TRIMETHYL-3,6,9-TRIOXADODECANOYL FLUORIDE
SKU: 27639-98-1

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Basic Information

Molecular Structure:
CAS No.:	27639-98-1
Name:	PERFLUORO-2,5,8-TRIMETHYL-3,6,9-TRIOXADODECANOYL FLUORIDE
Article Data:	2

Formula:	C₁₂F₂₄O₄
Molecular Weight:	664.091
Synonyms:	Propanoylfluoride,2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy]-(9CI);Propionyl fluoride,tetrafluoro-2-[hexafluoro-2-[hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy]-(8CI);Perfluoro(2,5,8-trimethyl-3,6,9-trioxadodecanoyl) fluoride;
EINECS:	-0
Density:	1.775 g/cm³
Boiling Point:	271.8 °C at 760 mmHg
Flash Point:	114.6 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	3265
PSA:	44.76000
LogP:	7.19260

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Specification

The CAS register number of Propanoyl fluoride,2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]- is 27639-98-1. It also can be called as Perfluoro(2,5,8-trimethyl-3,6,9-trioxadodecanoyl) fluoride and the IUPAC name about this chemical is 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propanoyl fluoride. The molecular formula about this chemical is C₁₂F₂₄O₄ and the molecular weight is 664.09.

Physical properties about Propanoyl fluoride,2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]- are: (1)ACD/LogP: 20.59; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 20.59; (4)ACD/LogD (pH 7.4): 20.59; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 44.76 Å²; (12)Index of Refraction: 1.283; (13)Molar Refractivity: 66.46 cm³; (14)Molar Volume: 374 cm³; (15)Polarizability: 26.34x10^-24cm³; (16)Surface Tension: 15.9 dyne/cm; (17)Density: 1.775 g/cm³; (18)Flash Point: 114.6 °C; (19)Enthalpy of Vaporization: 51 kJ/mol; (20)Boiling Point: 271.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00633 mmHg at 25 °C.

Preparation: this chemical can be prepared by trifluoro-trifluoromethyl-oxirane. This reaction will need reagent of potassium fluoride and solvent of bis-(2-methoxy-ethyl) ether. The reaction time is 24 hours with ambient temperature. The yield is about 3%.

Propanoyl fluoride,2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]- can be prepared by trifluoro-trifluoromethyl-oxirane.

Uses of Propanoyl fluoride,2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]-: it can be used to produce cosafluoro-5,8,11,12,15,18-hexakis(trifluoromethyl)-4,7,10,13,16,19-hexaoxadocosane. This reaction is a kind of recombination and decarbonylation. This reaction needs irradiation. The reaction time is 50 hours with reaction temperature of 20 °C. The yield is about 45.0%.

Propanoyl fluoride,2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]- can be used to produce cosafluoro-5,8,11,12,15,18-hexakis(trifluoromethyl)-4,7,10,13,16,19-hexaoxadocosane.

When you are using this chemical, please be cautious about it as the following:
This chemical is corrosive and it can cause burns. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with oxide.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
(2)InChI: InChI=1/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24
(3)InChIKey: IIYQDKPSLAINNX-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C12F24O4/c13-1(37)2(14,6(19,20)21)38-11(33,34)4(17,8(25,26)27)40-12(35,36)5(18,9(28,29)30)39-10(31,32)3(15,16)7(22,23)24
(5)Std. InChIKey: IIYQDKPSLAINNX-UHFFFAOYSA-N