1,3-Isobenzofurandione,5-nitro- (5466-84-2)

The 1,3-Isobenzofurandione, 5-nitro-, with the CAS registry number 5466-84-2, has the IUPAC name of 5-nitro-2-benzofuran-1,3-dione. For being a kind of off-white to light yellow-brown powder, this chemical is sensitive to moisture and is incompatible with acids, strong oxidizing agents, alcohols, amines, and bases. And it could react exothermically with water. Besides, its product categories are including Anhydride Monomers; Monomers; Polymer Science; Carbonyl Compounds; Carboxylic Acid Anhydrides; Organic Building Blocks. What's more, it is used as fluorescent dyes intermediates of fluorescein isothiocyanate, and also for the determination of alcohols.

The characteristics of this chemical are as below: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 89.19; (7)Index of Refraction: 1.659; (8)Molar Refractivity: 42.22 cm³; (9)Molar Volume: 114.4 cm³; (10)Polarizability: 16.74 ×10^-24 cm³; (11)Surface Tension: 78.1 dyne/cm; (12)Density: 1.687 g/cm³; (13)Flash Point: 217.8 °C; (14)Enthalpy of Vaporization: 64.68 kJ/mol; (15)Boiling Point: 396.5 °C at 760 mmHg; (16)Vapour Pressure: 1.7E-06 mmHg at 25°C; (17)Exact Mass: 193.001122; (18)MonoIsotopic Mass: 193.001122; (19)Topological Polar Surface Area: 89.2; (20)Heavy Atom Count: 14; (21)Complexity: 307; (22)Covalently-Bonded Unit Count: 1.

When you are dealing with this chemical, you should be careful. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health. If by inhalation and if swallowed, it will be dangerous. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then remember not to breathe dust.
 
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC2=O
(2)InChI: InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
(3)InChIKey: MMVIDXVHQANYAE-UHFFFAOYSA-N