2H-Isoindole-2-acetonitrile,1,3-dihydro-1,3-dioxo- (3842-20-4)

The N-(Cyanomethyl)phthalimide, with the CAS registry number 3842-20-4, has the systematic name of (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetonitrile. And the molecular formula of the chemical is C₁₀H₆N₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 61.17 Å²; (7)Index of Refraction: 1.619; (8)Molar Refractivity: 46.88 cm³; (9)Molar Volume: 133.5 cm³; (10)Polarizability: 18.58×10^-24cm³; (11)Surface Tension: 64.6 dyne/cm; (12)Density: 1.394 g/cm³; (13)Flash Point: 172.4 °C; (14)Enthalpy of Vaporization: 60.72 kJ/mol; (15)Boiling Point: 361.4 °C at 760 mmHg; (16)Vapour Pressure: 2.08E-05 mmHg at 25°C. 

Preparation of N-(Cyanomethyl)phthalimide: This chemical can be prepared by phthalimide and bromoacetonitrile. The reaction will need reagent potassium carbonate, and the menstruum acetone. The yield of the reaction is about 63%. 

Uses of N-(Cyanomethyl)phthalimide: It can react with methanol to produce C₁₁H₁₀N₂O₃^.ClH. This reaction will need reagent HCl. The reaction temperature is 10°C, and the yield is about 89%.      

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2c1ccccc1C(=O)N2CC#N
(2)InChI: InChI=1/C10H6N2O2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,6H2
(3)InChIKey: KJTIDLYAIIARFO-UHFFFAOYAV