4-METHYLBENZOYL ISOTHIOCYANATE

The CAS registry number of Benzoyl isothiocyanate,4-methyl- is 16794-68-6. This chemical's molecular formula is C₉H₇NOS and molecular weight is 177.223. What's more, both its IUPAC name and systematic name are the same which is called 4-Methylbenzoyl isothiocyanate.

Physical properties about Benzoyl isothiocyanate,4-methyl- are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 177.23; (6)ACD/BCF (pH 7.4): 177.23; (7)ACD/KOC (pH 5.5): 1416.16; (8)ACD/KOC (pH 7.4): 1416.16; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 61.52 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 52.51 cm³; (15)Molar Volume: 158.6 cm³; (16)Polarizability: 20.81×10^-24cm³; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 125.5 °C; (20)Enthalpy of Vaporization: 52.29 kJ/mol; (21)Boiling Point: 283.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00307 mmHg at 25 °C.

Use of Benzoyl isothiocyanate,4-methyl-: it is used to produce other chemicals. For example, it is used to produce 4-Methyl-N-(phenyl-thiocarbamoyl)-benzamide. The reaction occurs with reagents Polyethylene Glycol-400, DMF and other condition of heating for 4 min.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. In addition, this chemical irritates to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\N=C=S)c1ccc(cc1)C
(2) InChI: InChI=1/C9H7NOS/c1-7-2-4-8(5-3-7)9(11)10-6-12/h2-5H,1H3
(3) InChIKey: RZCAJUGXEPHWJY-UHFFFAOYAC