1,4-Naphthalenedicarbonitrile (3029-30-9)

The 1,4-Naphthalenedicarbonitrile with the CAS number 3029-30-9 is also called 1,4-Dicyanonaphthalene. Both the systematic name and IUPAC name are naphthalene-1,4-dicarbonitrile. Its EINECS registry number is 221-197-1. The molecular formula is C₁₂H₆N₂.

The properties of the chemical are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.69; (6)ACD/BCF (pH 7.4): 27.69; (7)ACD/KOC (pH 5.5): 374.96; (8)ACD/KOC (pH 7.4): 374.96; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 53.44 cm³; (15)Molar Volume: 144.2 cm³; (16)Polarizability: 21.18×10^-24cm³; (17)Surface Tension: 62.5 dyne/cm; (18)Enthalpy of Vaporization: 65.21 kJ/mol ; (19)Vapour Pressure: 1.21×10^-6 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2c1ccccc1c(C#N)cc2
(2)InChI: InChI=1/C12H6N2/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H
(3)InChIKey: BENSWQOUPJQWMU-UHFFFAOYAH