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833-50-1

Basic Information
CAS No.: 833-50-1
Name: 2-Phenylbenzoxazole
Article Data: 538
Molecular Structure:
Molecular Structure of 833-50-1 (2-Phenylbenzoxazole)
Formula: C13H9NO
Molecular Weight: 195.221
Synonyms: 2-(2-Benzoxazolyl)phenol;2-Phenylbenzoxazole;NSC 29105;NSC 406946;2-phenyl-1,3-benzoxazole;2-Phenylbenzoxazole;Phenyl-2 benzoxazole;
EINECS: 202-399-9
Density: 1.184 g/cm3
Melting Point: 100-103 °C
Boiling Point: 295.1 °C at 760 mmHg
Flash Point: 118.7 °C
Solubility: Insoluble in water
Appearance: white solid, powder or crystals
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
PSA: 26.03000
LogP: 3.49480
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    2-Phenylbenzo[d]oxazole

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    2-Phenylbenzo[d]oxazole

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    2-Phenylbenzoxazole, 99%

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Specification

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:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 3gm/kg (3000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 533, 1976.