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399-06-4

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Basic Information
CAS No.: 399-06-4
Name: 4,4,4-Trifluoro-1-(pyridine-4-yl)butane-1,3-dione
Article Data: 13
Molecular Structure:
Molecular Structure of 399-06-4 (4,4,4-Trifluoro-1-(pyridine-4-yl)butane-1,3-dione)
Formula: C9H6F3NO2
Molecular Weight: 217.147
Synonyms: 1,3-Butanedione,4,4,4-trifluoro-1-(4-pyridyl)- (7CI,8CI);4,4,4-Trifluoro-1-pyridin-4-ylbutane-1,3-dione;NSC 42618;
Density: 1.351g/cm3
Melting Point: 213-214°C
Boiling Point: 269.5 °C at 760 mmHg
Flash Point: 116.8 °C
PSA: 47.03000
LogP: 1.78580
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Specification

The 4,4,4-Trifluoro-1-(pyridine-4-yl)butane-1,3-dione is an organic compound with the formula C9H6F3NO2. The IUPAC name of this chemical is 4,4,4-trifluoro-1-pyridin-4-ylbutane-1,3-dione. With the CAS registry number 399-06-4, it is also named as 1,3-Butanedione, 4,4,4-trifluoro-1-(4-pyridinyl)-.

Physical properties about this chemical are: (1)ACD/LogP: 2.74 ; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 47.03Å2; (5)Index of Refraction: 1.461; (6)Molar Refractivity: 44.12 cm3; (7)Molar Volume: 160.7 cm3; (8)Polarizability: 17.49×10-24cm3; (9)Surface Tension: 36.4 dyne/cm; (10)Density: 1.351 g/cm3; (11)Flash Point: 116.8 °C; (12)Enthalpy of Vaporization: 50.77 kJ/mol; (13)Boiling Point: 269.5 °C at 760 mmHg; (14)Vapour Pressure: 0.00722 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccncc1)CC(=O)C(F)(F)F
(2)InChI: InChI=1/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6/h1-4H,5H2 
(3)InChIKey: VVFWWIMDNOGGLM-UHFFFAOYAH 
(4)Std. InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-1-3-13-4-2-6/h1-4H,5H2 
(5)Std. InChIKey: VVFWWIMDNOGGLM-UHFFFAOYSA-N