5-(BROMOMETHYL)-2,1,3-BENZOXADIAZOLE

The 2,1,3-Benzoxadiazole,5-(bromomethyl)-, with the CAS registry number 32863-31-3, is also known as 5-(Bromomethyl)benzofurazan. This chemical's molecular formula is C₇H₅BrN₂O and molecular weight is 213.03. What's more, its IUPAC name and systematic name are the same which is called 5-(Bromomethyl)-2,1,3-benzoxadiazole.

Physical properties about 2,1,3-Benzoxadiazole,5-(bromomethyl)-: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.63; (6)ACD/BCF (pH 7.4): 38.63; (7)ACD/KOC (pH 5.5): 475.95; (8)ACD/KOC (pH 7.4): 475.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.92 Å²; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 45.22 cm³; (15)Molar Volume: 122.2 cm³; (16)Surface Tension: 61.4 dyne/cm; (17)Density: 1.742 g/cm³; (18)Flash Point: 125.3 °C; (19)Enthalpy of Vaporization: 50.15 kJ/mol; (20)Boiling Point: 283.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00538 mmHg at 25 °C; (22)Melting point: 77-80 °C.

Preparation of 2,1,3-Benzoxadiazole,5-(bromomethyl)-: it can be obtained by 5-Methyl-benzo[1,2,5]oxadiazole. The reaction occurs with reagents N-Bromosuccinimide and Benzoyl peroxide and solvent CCl₄ heating for 18 hours.

When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contacting. What's more, it may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes or skin, you should take off immediately all contaminated clothing and rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1ccc2nonc2c1
(2) InChI: InChI=1/C7H5BrN2O/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2
(3) InChIKey: BUJFLTNYWUEROF-UHFFFAOYAH