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53458-16-5

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Basic Information
CAS No.: 53458-16-5
Name: 4,4'-DIFLUOROBENZOIN
Article Data: 61
Molecular Structure:
Molecular Structure of 53458-16-5 (4,4'-DIFLUOROBENZOIN)
Formula: C14H10F2O2
Molecular Weight: 248.229
Synonyms: (?à)-4,4'-Difluorobenzoin;1-(4-Fluorophenyl)-2-(4-fluorophenyl)-2-hydroxyethanone;4,4'-Difluorobenzoin;
EINECS: 258-565-6
Density: 1.317 g/cm3
Melting Point: 74-76 °C
Boiling Point: 376 °C at 760 mmHg
Flash Point: 181.2 °C
PSA: 37.30000
LogP: 2.88110
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Specification

The Ethanone,1,2-bis(4-fluorophenyl)-2-hydroxy-, with CAS registry number 53458-16-5, has the systematic name of 1,2-bis(4-fluorophenyl)-2-hydroxyethanone. Besides this, it is also called 4,4'-Difluorobenzoin. And the chemical formula of this chemical is C14H10F2O2. What's more, its EINECS is 258-565-6.

Physical properties of Ethanone,1,2-bis(4-fluorophenyl)-2-hydroxy-: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.51; (6)ACD/BCF (pH 7.4): 29.51; (7)ACD/KOC (pH 5.5): 392.47; (8)ACD/KOC (pH 7.4): 392.46; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 62.29 cm3; (15)Molar Volume: 188.3 cm3; (16)Polarizability: 24.69×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.317 g/cm3; (19)Flash Point: 181.2 °C; (20)Enthalpy of Vaporization: 65.78 kJ/mol; (21)Boiling Point: 376 °C at 760 mmHg; (22)Vapour Pressure: 2.54E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-fluoro-benzaldehyde. This reaction will need reagent 3,4-dimethyl-5-(2-hydroxyethyl)thiazolium iodide and solvent ethanol. The reaction time is 24 hour(s).

Uses of Ethanone,1,2-bis(4-fluorophenyl)-2-hydroxy-: it can be used to produce 4,4'-difluoro-bibenzyl. This reaction will need reagent ammonium nitrate, Cu(NO3)2.6H2O and solvent acetic acid. The reaction time is 2 hour(s). The yield is about 83%.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(O)C(=O)c2ccc(F)cc2
(2)InChI: InChI=1/C14H10F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H
(3)InChIKey: VGZHWXAFILGMSR-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C14H10F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13,17H
(5)Std. InChIKey: VGZHWXAFILGMSR-UHFFFAOYSA-N