4-(IMIDAZOL-1-YL)PHENOL

The 4-(Imidazol-1-yl)phenol is an organic compound with the formula C₉H₈N₂O. The IUPAC name of this chemical is 4-imidazol-1-ylphenol. With the CAS registry number 10041-02-8, it is also named as 1-(p-hydroxyphenyl)imidazole. The product's category is Heterocyclic Compounds. Besides, it is a ligth brown-grey to brown-beige fine cryst.

Physical properties about 4-(Imidazol-1-yl)phenol are: (1)ACD/LogP: 1.24; (2)ACD/LogD (pH 5.5): 0.35; (3)ACD/LogD (pH 7.4): 1.2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 4.69; (6)ACD/KOC (pH 5.5): 14.35; (7)ACD/KOC (pH 7.4): 102.26; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 27.05 Å²; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 46.78 cm³; (14)Molar Volume: 133.1 cm³; (15) Polarizability: 18.54×10^-24cm³; (16)Surface Tension: 48.7 dyne/cm; (17)Density: 1.2 g/cm³; (18)Flash Point: 165.9 °C; (19)Enthalpy of Vaporization: 61.88 kJ/mol; (20)Boiling Point: 350.7 °C at 760 mmHg; (21)Vapour Pressure: 2.14E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-(4-methoxy-phenyl)-1H-imidazole. This reaction will need solvent 48percent HBr. The reaction time is 7 hours by heating. The yield is about 95%.

Uses of 4-(Imidazol-1-yl)phenol: it can be used to produce N-{2-[4-(1H-imidazol-1-yl)phenoxy]ethyl}propanamide at temperature of 130 °C. It will need reagent 2-ethyl-4,5-dihydro-oxazole with reaction time of 4 hours. The yield is about 72%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When you use it, please do not smoke. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: n2ccn(c1ccc(O)cc1)c2
(2)InChI: InChI=1/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
(3)InChIKey: CYKCUAPYWQDIKR-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
(5)Std. InChIKey: CYKCUAPYWQDIKR-UHFFFAOYSA-N