The 2,1,3-Benzoxadiazole,4-chloro-, with the CAS registry number of 7116-16-7, is also known as Chlorobenzofurazan and 4-Chlorobenzofurazane. This chemical's molecular formula is C6H3ClN2O and molecular weight is 154.55. Its systematic name and IUPAC name are the same which is called 4-chloro-2,1,3-benzoxadiazole.
Physical properties of this chemical are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.11; (6)ACD/BCF (pH 7.4): 32.11; (7)ACD/KOC (pH 5.5): 416.94; (8)ACD/KOC (pH 7.4): 416.94; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.634; (13)Molar Refractivity: 37.47 cm3; (14)Molar Volume: 104.7 cm3; (15)Surface Tension: 58.1 dyne/cm; (16)Density: 1.475 g/cm3; (17)Flash Point: 93.1 °C; (18)Enthalpy of Vaporization: 44.8 kJ/mol; (19)Boiling Point: 230.3 °C at 760 mmHg; (20)Vapour Pressure: 0.1 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc2nonc12
(2)InChI: InChI=1/C6H3ClN2O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
(3)InChIKey: YLEBWUGKYMZPQQ-UHFFFAOYAD
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