3-NITRO-1,8-NAPHTHALIC ANHYDRIDE

The 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro-, with the CAS registry number 3027-38-1 and EINECS registry number 201-380-2, has the systematic name of 5-nitro-1H,3H-benzo[de]isochromene-1,3-dione. It is a kind of light yellow to beige or light brown powder, and belongs to the following product categories: Phthalic Acids, Esters and Derivatives. And the molecular formula of the chemical is C₁₂H₅NO₅.

The characteristics of 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro- are as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.9; (6)ACD/BCF (pH 7.4): 7.9; (7)ACD/KOC (pH 5.5): 152.82; (8)ACD/KOC (pH 7.4): 152.82; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 89.19 Å²; (13)Index of Refraction: 1.742; (14)Molar Refractivity: 60.06 cm³; (15)Molar Volume: 148.5 cm³; (16)Polarizability: 23.81×10^-24cm³; (17)Surface Tension: 80.6 dyne/cm; (18)Density: 1.637 g/cm³; (19)Flash Point: 256.4 °C; (20)Enthalpy of Vaporization: 76.79 kJ/mol; (21)Boiling Point: 499.5 °C at 760 mmHg; (22)Vapour Pressure: 4.12E-10 mmHg at 25°C.

Uses of 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,5-nitro-: It can react with 1-ethyl-piperidin-3-ylamine to produce 2-(1-ethyl-piperidin-3-yl)-5-nitro-benzo[de]isoquinoline-1,3-dione. This reaction will need menstruum ethanol. The reaction time is 2 hours with ambient temperature, and the yield is about 37%.   

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, 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: [O-][N+](=O)c2cc1cccc3c1c(c2)C(=O)OC3=O
(2)InChI: InChI=1/C12H5NO5/c14-11-8-3-1-2-6-4-7(13(16)17)5-9(10(6)8)12(15)18-11/h1-5H
(3)InChIKey: FLFLZYYDLIKGJQ-UHFFFAOYAX