CAS No.4027-51-4,4,4,4-TRIFLUORO-1-(PYRIDIN-2-YL)BUTANE-1,3-DIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4027-51-4
Name:	4,4,4-TRIFLUORO-1-(PYRIDIN-2-YL)BUTANE-1,3-DIONE
Article Data:	21

Formula:	C₉H₆F₃NO₂
Molecular Weight:	217.147
Synonyms:	1,3-Butanedione,4,4,4-trifluoro-1-(2-pyridyl)- (7CI,8CI);4,4,4-Trifluoro-1-(pyridin-2-yl)butane-1,3-dione;4,4,4-Trifluoro-1-pyridin-2-ylbutane-1,3-dione;
Density:	1.351 g/cm³
Melting Point:	25 °C
Boiling Point:	253.1 °C at 760 mmHg
Flash Point:	106.9 °C
PSA:	47.03000
LogP:	1.78580

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Specification

The 1,3-Butanedione,4,4,4-trifluoro-1-(2-pyridinyl)-, with the CAS registry number 4027-51-4, is also known as 4,4,4-Trifluoro-1-(pyridin-2-yl)butane-1,3-dione. This chemical's molecular formula is C₉H₆F₃NO₂ and molecular weight is 217.14. What's more, its systematic name is 4,4,4-Trifluoro-1-pyridin-2-ylbutane-1,3-dione.

Physical properties of 1,3-Butanedione,4,4,4-trifluoro-1-(2-pyridinyl)- are: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 186.22; (6)ACD/BCF (pH 7.4): 16.73; (7)ACD/KOC (pH 5.5): 1406.89; (8)ACD/KOC (pH 7.4): 126.43; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.03 Å²; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 44.12 cm³; (15)Molar Volume: 160.7 cm³; (16)Polarizability: 17.49×10^-24cm³; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.351 g/cm³; (19)Flash Point: 106.9 °C; (20)Enthalpy of Vaporization: 49.05 kJ/mol; (21)Boiling Point: 253.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0186 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ncccc1)CC(=O)C(F)(F)F
(2)InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6/h1-4H,5H2
(3)InChIKey: NSRIWFKXEDHYRA-UHFFFAOYSA-N