3-Cyanophenyl isocyanate

The 3-Cyanophenyl isocyanate, with the CAS registry number 16413-26-6, is also known as m-Cyanophenyl isocyanate. It belongs to the product categories of Isocyanates; Phenyl isocyanate & Phenyl isothiocyanate; Phenyls & Phenyl-Het; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₈H₄N₂O and molecular weight is 144.13. What's more, its systematic name is 3-Isocyanatobenzonitrile. It is stable at common pressure and temperature, and it should be sealed and stored in containers with dry inert gas which are placed a ventilated and dry place. Moreover, it should be protected from oxides, water, air, alcohol and amine.

Physical properties of 3-Cyanophenyl isocyanate are: (1)ACD/LogP: 2.199; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.20; (4)ACD/LogD (pH 7.4): 2.20; (5)ACD/BCF (pH 5.5): 27.61; (6)ACD/BCF (pH 7.4): 27.61; (7)ACD/KOC (pH 5.5): 374.26; (8)ACD/KOC (pH 7.4): 374.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.22 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 42.683 cm³; (15)Molar Volume: 131.471 cm³; (16)Polarizability: 16.921×10^-24cm³; (17)Surface Tension: 45.26 dyne/cm; (18)Density: 1.096 g/cm³; (19)Flash Point: 102.68 °C; (20)Enthalpy of Vaporization: 48.328 kJ/mol; (21)Boiling Point: 246.169 °C at 760 mmHg; (22)Vapour Pressure: 0.028 mmHg at 25°C.

Uses of 3-Cyanophenyl isocyanate: it can be used to produce 3-(4-ethyl-5-methyl-4H-imidazo[4,5-d][1,2,3]triazol-2-yl)-benzonitrile at the temperature of 60 °C. It will need solvent acetonitrile with the reaction time of 6 hours. The yield is about 61%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. 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. You must keep the container tightly closed. Moreover, you need to take off immediately all contaminated clothing. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cccc(/N=C=O)c1
(2)Std. InChI: InChI=1S/C8H4N2O/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
(3)Std. InChIKey: NZHPVPMRNASEQK-UHFFFAOYSA-N