Benzoxazole

Reported in EPA TSCA Inventory.

The CAS registry number of Benzoxazole is 273-53-0. Its EINECS registry number is 205-988-9. The IUPAC name is 1,3-benzoxazole. In addition, the molecular formula is C₇H₅NO and the molecular weight is 119.12. It is also called (Methylenedioxy)benzene. What's more, it is a kind of colorless to yellow crystal and belongs to the classes of Building Blocks; Heterocyclic Building Blocks; Oxazoles.

Physical properties about this chemical are: (1)ACD/LogP: 1.59; (2)ACD/LogD (pH 5.5): 1.59; (3)ACD/LogD (pH 7.4): 1.59; (4)ACD/BCF (pH 5.5): 9.51; (5)ACD/BCF (pH 7.4): 9.51; (6)ACD/KOC (pH 5.5): 174.56; (7)ACD/KOC (pH 7.4): 174.57; (8)#H bond acceptors: 2; (9)Polar Surface Area: 26.03 Å²; (10)Index of Refraction: 1.609; (11)Molar Refractivity: 34.48 cm³; (12)Molar Volume: 99.5 cm³; (13)Polarizability: 13.67 ×10^-24cm³; (14)Surface Tension: 45.9 dyne/cm; (15)Density: 1.196 g/cm³; (16)Flash Point: 65.3 °C; (17)Enthalpy of Vaporization: 40.16 kJ/mol; (18)Boiling Point: 182.5 °C at 760 mmHg; (19)Vapour Pressure: 1.1 mmHg at 25°C.

Preparation of Benzoxazole: it can be prepared by benzo[d]isoxazole. This reaction will need solvents H₂O and acetonitrile. The reaction also needs irradiation. The reaction time is 1 hour. The yield is about 50%.

Uses of Benzoxazole: it is used primarily in industry and research, and has no household use. It can be used in research as a starting material for the synthesis of larger, usually bioactive structures. And it can react with 3-chloro-2,5-dimethyl-pyrazine to get 2-(3,6-dimethyl-pyrazin-2-yl)-benzooxazole. This reaction will need reagents AcOK and Pd(PPh₃)₄, and solvent N,N-dimethyl-acetamide. The reaction time is 6 hours by heating. The yield is about 52%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable and harmful if swallowed. And it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, 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: n1c2ccccc2oc1
(2)InChI: InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
(3)InChIKey: BCMCBBGGLRIHSE-UHFFFAOYAP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)		Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.
mouse	LD50	intravenous	179mg/kg (179mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
mouse	LD50	oral	750mg/kg (750mg/kg)		Medicinal Chemistry: A Series of Monographs. Vol. 4(1), Pg. 336, 1964.