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Basic Information
CAS No.: 6576-05-2
Name: 1-(4-FLUORO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE
Molecular Structure:
Molecular Structure of 6576-05-2 (1-(4-FLUORO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE)
Formula: C13H10FNO
Molecular Weight: 215.227
Synonyms: Acetophenone,4'-fluoro-2-(4-pyridyl)- (7CI,8CI);1-(4-Fluorophenyl)-2-(4-pyridinyl)ethanone;1-(4-Fluorophenyl)-2-(4-pyridyl)ethanone;
Density: 1.201 g/cm3
Melting Point: 94-97 °C
Boiling Point: 362.6 °C at 760 mmHg
Flash Point: 173.1 °C
PSA: 29.96000
LogP: 2.64610
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Specification

The systematic name of 1-(4-Fluorophenyl)-2-(pyridin-4-yl)ethanone is 1-(4-fluorophenyl)-2-pyridin-4-ylethanone. With the CAS registry number 6576-05-2, it is also named as Ethanone,1-(4-fluorophenyl)-2-(4-pyridinyl)-. The product's categories are Pharmacetical; API Intermediates. In addition, its molecular formula is C13H10FNO and its molecular weight is 215.22.

The other characteristics of 1-(4-Fluorophenyl)-2-(pyridin-4-yl)ethanone can be summarized as: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 8.43; (6)ACD/BCF (pH 7.4): 12.34; (7)ACD/KOC (pH 5.5): 143.35; (8)ACD/KOC (pH 7.4): 209.9; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 58.85 cm3; (15)Molar Volume: 179 cm3; (16)Polarizability: 23.33×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.201 g/cm3; (19)Flash Point: 173.1 °C; (20)Enthalpy of Vaporization: 60.85 kJ/mol; (21)Boiling Point: 362.6 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(c1ccc(F)cc1)Cc2ccncc2
(2)InChI:InChI=1/C13H10FNO/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
(3)InChIKey:BYPVQCWVMWIUDB-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C13H10FNO/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
(5)Std. InChIKey:BYPVQCWVMWIUDB-UHFFFAOYSA-N