3-CYANOPHENYL ISOTHIOCYANATE

The Benzonitrile,3-isothiocyanato-, with the CAS registry number 3125-78-8, has the systematic name of 3-isothiocyanatobenzonitrile. It is a kind of moisture sensitive chemical, and belongs to the following product categories: Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. And the molecular formula of the chemical is C₈H₄N₂S.

The characteristics of Benzonitrile,3-isothiocyanato- are as followings: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 139.91; (6)ACD/BCF (pH 7.4): 139.91; (7)ACD/KOC (pH 5.5): 1195.64; (8)ACD/KOC (pH 7.4): 1195.64; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.24 Å²; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 49.15 cm³; (15)Molar Volume: 142.8 cm³; (16)Polarizability: 19.48×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.12 g/cm³; (19)Flash Point: 137.1 °C; (20)Enthalpy of Vaporization: 54.33 kJ/mol; (21)Boiling Point: 303.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000953 mmHg at 25°C. 

Uses of Benzonitrile,3-isothiocyanato-: It can react with phenethylamine to produce 1-(3-cyano-phenyl)-3-phenethyl-thiourea. This reaction will need menstruum tetrahydrofuran. The reaction time is 1 hour with temperature of 20°C, and the yield is about 86%.   

You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and it may also cause burns. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cccc(/N=C=S)c1
(2)InChI: InChI=1/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
(3)InChIKey: UXCYPHCFQAFVFH-UHFFFAOYAT