2,1,3-Benzoxadiazol-4-amine

The 2,1,3-Benzoxadiazol-4-amine, with the CAS registry number 767-63-5, is also called Benzofurazan-4-amine. It belongs to the category of Nitrogen cyclic compounds. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₆H₅N₃O.

The characteristics of 2,1,3-Benzoxadiazol-4-amine are as followings: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1.2; (6)ACD/BCF (pH 7.4): 1.2; (7)ACD/KOC (pH 5.5): 39.71; (8)ACD/KOC (pH 7.4): 39.71; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.16 Å²; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 36.81 cm³; (15)Molar Volume: 95 cm³; (16)Polarizability: 14.59×10^-24cm³; (17)Surface Tension: 74.3 dyne/cm; (18)Density: 1.421 g/cm³; (19)Flash Point: 129.4 °C; (20)Enthalpy of Vaporization: 52.98 kJ/mol; (21)Boiling Point: 290.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00208 mmHg at 25°C.

Uses of 2,1,3-Benzoxadiazol-4-amine: It can react with propan-2-ol to produce N-isopropyl-2-nitroso-benzene-1,3-diamine. This reaction will need reagent conc. H₂SO₄. The reaction time is 0.5 hours with temperature of 50°C, and the yield is about 51%.   

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 clothing, 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: n1onc2c(cccc12)N
(2)InChI: InChI=1/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
(3)InChIKey: IPCMVRZVNJHUHR-UHFFFAOYAH