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105439-85-8

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Basic Information
CAS No.: 105439-85-8
Name: 1,1,1-trifluorooct-3-yn-2-one
Molecular Structure:
Molecular Structure of 105439-85-8 (1,1,1-trifluorooct-3-yn-2-one)
Formula: C8H9F3O
Molecular Weight: 178.154
Synonyms: 1,1,1-Trifluorooct-3-yn-2-one;
Density: 1.131 g/cm3
Boiling Point: 139.2 °C at 760 mmHg
Flash Point: 37.1 °C
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Specification

This chemical is called 3-Octyn-2-one,1,1,1-trifluoro-, and its systematic name is 1,1,1-Trifluorooct-3-yn-2-one. With the molecular formula of C8H9F3O, its molecular weight is 178.15. The CAS registry number of the chemical is 105439-85-8. 

Other characteristics of 3-Octyn-2-one,1,1,1-trifluoro- can be summarised as followings: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.1; (4)ACD/LogD (pH 7.4): 4.1; (5)ACD/BCF (pH 5.5): 770.23; (6)ACD/BCF (pH 7.4): 770.23; (7)ACD/KOC (pH 5.5): 4053.64; (8)ACD/KOC (pH 7.4): 4053.64; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.393; (14)Molar Refractivity: 37.6 cm3; (15)Molar Volume: 157.4 cm3; (16)Polarizability: 14.9×10-24cm3; (17)Surface Tension: 26.5 dyne/cm; (18)Density: 1.131 g/cm3; (19)Flash Point: 37.1 °C; (20)Enthalpy of Vaporization: 37.65 kJ/mol; (21)Boiling Point: 139.2 °C at 760 mmHg; (22)Vapour Pressure: 6.49 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: FC(F)(F)C(=O)C#CCCCC
2.InChI: InChI=1/C8H9F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h2-4H2,1H3
3.InChIKey: XAXKYUYIYBKVHR-UHFFFAOYAB
4.Std. InChI: InChI=1S/C8H9F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h2-4H2,1H3
5.Std. InChIKey: XAXKYUYIYBKVHR-UHFFFAOYSA-N