Benzoxazole, 2-phenyl- (833-50-1)

The 2-Phenylbenzoxazole, with the CAS registry number 833-50-1, has the systematic name and IUPAC name of 2-phenyl-1,3-benzoxazole. It is a kind of  white solid or powder or crystals, and belongs to the following product categories: Building Blocks; Heterocyclic Building Blocks; Oxazoles. And the molecular formula of the chemical is C₁₃H₉NO.  

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 658.85; (6)ACD/BCF (pH 7.4): 658.86; (7)ACD/KOC (pH 5.5): 3624.84; (8)ACD/KOC (pH 7.4): 3624.87; (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: 1.635; (14)Molar Refractivity: 59.07 cm³; (15)Molar Volume: 164.8 cm³; (16)Polarizability: 23.42×10^-24cm³; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.184 g/cm³; (19)Flash Point: 118.7 °C; (20)Enthalpy of Vaporization: 51.34 kJ/mol; (21)Boiling Point: 295.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00274 mmHg at 25°C.    

Preparation of 2-Phenylbenzoxazole: This chemical can be prepared by 2-benzylideneamino-phenol. The reaction will need reagent DDQ, and the menstruum CH₂Cl₂. The reaction time is 0.5 hours with temperature of 20°C, and the yield is about 93%. 

Uses of 2-Phenylbenzoxazole: It can react with benzoyl chloride to produce 2-phenyl-5-benzoylbenzoxazole. This reaction will need reagent zinc oxide, and the reaction time is 10 hours with temperature of 200-210°C, and the yield is about 50%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c3ccccc3oc1c2ccccc2
(2)InChI: InChI=1/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
(3)InChIKey: FIISKTXZUZBTRC-UHFFFAOYAB

The toxicity data is as follows: