The 4-(Methylthio)benzonitrile with the CAS number 21382-98-9 is also called Benzonitrile,4-(methylthio)-. Its molecular formula is C₈H₇NS. This chemical belongs to the following product categories: (1)Nitriles; (2)C8 to C9; (3)Cyanides/Nitriles; (4)Nitrogen Compounds.

The properties of the 4-(Methylthio)benzonitrile are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 46.86; (6)ACD/BCF (pH 7.4): 46.86; (7)ACD/KOC (pH 5.5): 546.44; (8)ACD/KOC (pH 7.4): 546.44; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.09 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 43.95 cm³; (15)Molar Volume: 130.3 cm³; (16)Polarizability: 17.42×10^-24cm³; (17)Surface Tension: 48.3 dyne/cm; (18)Enthalpy of Vaporization: 51.18 kJ/mol; (19)Vapour Pressure: 0.00572 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-methylsulfanyl-benzaldehyde. This reaction needs reagent hydroxyammonium chloride, pyridine and solvent toluene at heating condition. The reaction time is 6.0 hours. The yield is 83%.

Uses: This chemical can prepare 4-methanesulfonyl-benzoic acid amide. This reaction needs reagent 0.5 M aq. NaOH and TBHP at temperature of 70 °C. The reaction time is 20 hours. The yield is 98%.

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 wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(SC)cc1
(2)InChI: InChI=1/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
(3)InChIKey: RPVGEEHGKIFQFO-UHFFFAOYAB