4-Hydroxyphthalonitrile

The 4-Hydroxyphthalonitrile, with the CAS registry number 30757-50-7, is also known as 3,4-Dicyanophenol. It belongs to the product categories of Functional Materials; Phthalonitriles & Naphthalonitriles; Phthalonitriles (Building Blocks for Phthalocyanines). This chemical's molecular formula is C₈H₄N₂O and molecular weight is 144.13. What's more, its systematic name is 4-hydroxybenzene-1,2-dicarbonitrile. It is used as pharmaceutical intermediates. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of 4-Hydroxyphthalonitrile are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 56.81 Å²; (7)Index of Refraction: 1.614; (8)Molar Refractivity: 37.41 cm³; (9)Molar Volume: 107.3 cm³; (10)Polarizability: 14.83×10^-24cm³; (11)Surface Tension: 75.1 dyne/cm; (12)Density: 1.34 g/cm³; (13)Flash Point: 192.4 °C; (14)Enthalpy of Vaporization: 66.98 kJ/mol; (15)Boiling Point: 394.6 °C at 760 mmHg; (16)Vapour Pressure: 8.61E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-nitro-phthalonitrile at the temperature of 120 °C. This reaction will need reagents NaNO₂, K₂CO₃ and solvent dimethylsulfoxide with the reaction time of 24 hours. The yield is about 75%.

Uses of 4-Hydroxyphthalonitrile: it can be used to produce 4-methoxymethoxy-phthalonitrile by heating. It will need reagents TsOH, 4 Angstroem molecular sieves and solvent CH₂Cl₂ with the reaction time of 48 hours. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
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. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(C#N)cc(O)cc1
(2)Std. InChI: InChI=1S/C8H4N2O/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3,11H
(3)Std. InChIKey: FTVOPKROFUTOKY-UHFFFAOYSA-N