3-(Phenylthio)-1,2-benzenedicarbonitrile

The 3-(Phenylthio)-1,2-benzenedicarbonitrile, with the CAS registry number 51762-68-6, has the systematic name of 3-(phenylsulfanyl)benzene-1,2-dicarbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₄H₈N₂S.

The characteristics of 3-(Phenylthio)-1,2-benzenedicarbonitrile are as followings: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 384.05; (6)ACD/BCF (pH 7.4): 384.05; (7)ACD/KOC (pH 5.5): 2463.25; (8)ACD/KOC (pH 7.4): 2463.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.88 Ų; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 68.6 cm³; (15)Molar Volume: 183.9 cm³; (16)Polarizability: 27.19×10^-24cm³; (17)Surface Tension: 66.3 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 209.5 °C; (20)Enthalpy of Vaporization: 67.7 kJ/mol; (21)Boiling Point: 422.8 °C at 760 mmHg; (22)Vapour Pressure: 2.34E-07 mmHg at 25°C.

Preparation of 3-(Phenylthio)-1,2-benzenedicarbonitrile: This chemical can be prepared by 4-nitro-phthalonitrile and benzenethiol; sodium salt. The reaction will need reagent dimethylformamide, and the yield is about 100%. 

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc2cccc(Sc1ccccc1)c2C#N
(2)InChI: InChI=1/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
(3)InChIKey: CAUWFTZWRWFKAG-UHFFFAOYAY