6-NITROPHTHALIDE

The 1(3H)-Isobenzofuranone,6-nitro-, with the CAS registry number 610-93-5, is also known as 6-Nitro-2-benzofuran-1(3H)-one. It belongs to the product categories of Phthalides; Carbonyl Compounds; Lactones; Organic Building Blocks. This chemical's molecular formula is C₈H₅NO₄ and molecular weight is 179.13. What's more, its IUPAC name is called 6-Nitro-3H-2-benzofuran-1-one. It should be kept in a cool, dry and sealed place.

Physical properties about 1(3H)-Isobenzofuranone,6-nitro- are: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 72.12 Å²; (7)Index of Refraction: 1.632; (8) Molar Refractivity: 42.09 cm3 ; (9)Molar Volume: 117.9 cm3; (10)Surface Tension: 65.1 dyne/cm; (11)Density: 1.519 g/cm³; (12)Flash Point: 229.6 °C; (13)Enthalpy of Vaporization: 66.62 kJ/mol; (14)Boiling Point: 413.4 °C at 760 mmHg; (15)Vapour Pressure: 4.8E-07 mmHg at 25 °C.

Preparation of 1(3H)-Isobenzofuranone,6-nitro-: this chemical can be prepared by 3H-Isobenzofuran-1-one. This reaction needs reagents sulfuric acid, potassium nitrate at temperature of 20 °C. The reaction time is 1 hour. The yield is 92 %.

Uses of 1(3H)-Isobenzofuranone,6-nitro-: it is used to produce other chemicals. For example, it can react with Dimethoxymethyl-dimethyl-amine to get 3-Dimethylaminomethylene-6-nitroisobenzofuran-1(3H)-one. The reaction occurs with reagent t-BuOK and other condition of heating for 5 min. The yield is 100 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should avoid contacting with skin and eyes.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc2C(=O)OCc2cc1
(2) InChI: InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
(3) InChIKey: RNWGZXAHUPFXLL-UHFFFAOYSA-N