2-(P-TOLYL)BENZOXAZOLE

The Benzoxazole,2-(4-methylphenyl)-, with the CAS registry number 835-71-2, is also known as 2-p-Tolylbenzoxazole. Its EINECS registry number is 212-643-6. This chemical's molecular formula is C₁₄H₁₁NO and molecular weight is 209.24324. What's more, both its IUPAC name and systematic name are the same which is called 2-(4-Methylphenyl)-1,3-benzoxazole. The classification code is Drug / Therapeutic Agent.

Physical properties about Benzoxazole,2-(4-methylphenyl)- are: (1) ACD/LogP: 4.47; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 4.47; (4) ACD/LogD (pH 7.4): 4.47; (5) ACD/BCF (pH 5.5): 1473.82; (6) ACD/BCF (pH 7.4): 1473.83; (7) ACD/KOC (pH 5.5): 6450.13; (8) ACD/KOC (pH 7.4): 6450.21; (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: 1.623; (14) Molar Refractivity: 63.9 cm³; (15) Molar Volume: 181.1 cm³; (16) Surface Tension: 45.4 dyne/cm; (17) Density: 1.155 g/cm³; (18)Flash Point: 125.4 °C; (19) Enthalpy of Vaporization: 52.8 kJ/mol; (20) Boiling Point: 309.2 °C at 760 mmHg; (21) Vapour Pressure: 0.00118 mmHg at 25 °C ; (22) Melting Point: 112-114 °C.

Preparation of Benzoxazole,2-(4-methylphenyl)-:this chemical can be prepared by 4-Methyl-benzoic acid with 2-Amino-phenol.

The reaction occurs with reagent tin(II) Chloride and solvent Dioxane at temperature of 180 °C for 30 hours. The yield is 55 %.

Uses of Benzoxazole,2-(4-methylphenyl)-: it is used to produce other chemicals. For example, it is used to produce 2-(4-Bromomethyl-phenyl)-benzooxazole;

This reaction needs reagent NBS, (PhCO₂)₂ and solvent CCl₄ and other condition of heating for 5 hours.

You can still convert the following datas into molecular structure:
(1) SMILES: n1c3ccccc3oc1c2ccc(cc2)C
(2) InChI: InChI=1/C14H11NO/c1-10-6-8-11(9-7-10)14-15-12-4-2-3-5-13(12)16-14/h2-9H,1H3
(3) InChIKey: UTMZWCTVPHAOJZ-UHFFFAOYAB

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 1gm/kg (1000mg/kg)		Chimica Therapeutica. Vol. 6, Pg. 126, 1971