CAS No.80806-68-4,3-(PERFLUOROHEXYL)PROPANOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80806-68-4
Name:	3-(PERFLUOROHEXYL)PROPANOL
Article Data:	16

Formula:	C₉H₇F₁₃O
Molecular Weight:	378.133
Synonyms:	4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoronon-1-ol;4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononan-1-ol;
Density:	1.539 g/cm³
Melting Point:	-3°C(lit.)
Boiling Point:	159.934 °C at 760 mmHg
Flash Point:	50.527 °C
Hazard Symbols:	Xi
PSA:	20.23000
LogP:	4.49770

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Specification

The 3-(Perfluorohexyl)propanol, with the CAS registry number 92517-02-7, is also known as 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoronon-1-ol. This chemical's molecular formula is C₉H₇F₁₃O and molecular weight is 378.13. What's more, its systematic name is 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-nonanol.

Physical properties of 3-(Perfluorohexyl)propanol are: (1)ACD/LogP: 4.162; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.16; (4)ACD/LogD (pH 7.4): 4.16; (5)ACD/BCF (pH 5.5): 857.60; (6)ACD/BCF (pH 7.4): 857.60; (7)ACD/KOC (pH 5.5): 4377.69; (8)ACD/KOC (pH 7.4): 4377.69; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 20.23 Å²; (13)Index of Refraction: 1.309; (14)Molar Refractivity: 47.203 cm³; (15)Molar Volume: 245.712 cm³; (16)Polarizability: 18.713×10^-24cm³; (17)Surface Tension: 17.30 dyne/cm; (18)Density: 1.539 g/cm³; (19)Flash Point: 50.527 °C; (20)Enthalpy of Vaporization: 46.183 kJ/mol; (21)Boiling Point: 159.934 °C at 760 mmHg; (22)Vapour Pressure: 0.86 mmHg at 25°C.

Preparation: this chemical can be prepared by 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl acetate at the temperature of 69 - 70 °C. This reaction will need reagent KOH and solvents ethanol, H₂O with the reaction time of 3 hours. The yield is about 92.6%.

3-(Perfluorohexyl)propanol can be prepared by 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl acetate at the temperature of 69 - 70 °C

Uses of 3-(Perfluorohexyl)propanol: it can be used to produce 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-nonanal at the temperature of -50 °C. It will need reagents DMSO, oxalyl chloride, Et₃N and solvent CH₂Cl₂ with the reaction time of 15 min. The yield is about 52%.

3-(Perfluorohexyl)propanol can be used to produce 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-nonanal at the temperature of -50 °C

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(C(F)(F)CCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
(2)Std. InChI: InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2
(3)Std. InChIKey: HMGDEQANNRNNKX-UHFFFAOYSA-N