2,1,3-Benzoxadiazole-4-carboxaldehyde (32863-32-4)

The 4-Benzofurazancarboxaldehyde with the CAS number 32863-32-4 is also called 4-Formyl-2,1,3-benzoxadiazole. Both the systematic name and IUPAC name are 2,1,3-benzoxadiazole-4-carbaldehyde. Its molecular formula is C₇H₄N₂O₂. The product category is Aldehyde. This chemical is a synthetic intermediate for the production of Isradipine.

The properties of the chemical are: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 96; (8)ACD/KOC (pH 7.4): 96; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.99Ų; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 39.33 cm³; (15)Molar Volume: 104.457 cm³; (16)Polarizability: 15.592×10^-24cm³; (17)Surface Tension: 66.63 dyne/cm; (18)Enthalpy of Vaporization: 51.581 kJ/mol; (19)Vapour Pressure: 0.005 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cccc2nonc12
(2)InChI: InChI=1/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H
(3)InChIKey: YBBRQAXNTWMMFZ-UHFFFAOYAP