5-(4-FLUOROPHENYL)OXAZOLE

The Oxazole, 5-(4-fluorophenyl)-, with the CAS registry number 128101-19-9, is also known as 5-(4-Fluorophenyl)oxazole. This chemical's molecular formula is C₉H₆FNO and molecular weight is 163.1484. What's more, its systematic name is called 5-(4-Fluorophenyl)-1,3-oxazole.

Physical properties about this chemical are: (1)ACD/LogP: 1.81; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 14.01; (6)ACD/BCF (pH 7.4): 14.01; (7)ACD/KOC (pH 5.5): 230.26; (8)ACD/KOC (pH 7.4): 230.27; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 41.22 cm³; (15)Molar Volume: 134.9 cm³; (16)Surface Tension: 38.3 dyne/cm; (17)Density: 1.209 g/cm³; (18)Flash Point: 110 °C; (19)Enthalpy of Vaporization: 47.58 kJ/mol; (20)Boiling Point: 258.2 °C at 760 mmHg; (21)Vapour Pressure: 0.0224 mmHg at 25 °C; (22)Melting Point: 34 °C.

Preparation of Oxazole, 5-(4-fluorophenyl)-: this chemical can be prepared by 4-Fluoro-benzaldehyde and 2-t-Butyl-1,1,3,3-tetramethylguanidine.

This reaction needs reagent ROMPgel Tosmic reagent and solvent Acetonitrile at temperature of 70 °C. The reaction time is 12 hours. The yield is 86%.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc2ccc(c1ocnc1)cc2
(2) InChI: InChI=1/C9H6FNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
(3) InChIKey: OISYVFVUDOSQRB-UHFFFAOYAD