2-CHLOROBENZOYL ISOTHIOCYANATE

The CAS registry number of Benzoyl isothiocyanate,2-chloro- is the 5067-90-3. This chemical's molecular formula is C₈H₄ClNOS and molecular weight is 197.64. What's more, both its IUPAC name and systematic name are the same which is called 2-Chlorobenzoyl isothiocyanate.

Physical properties about Benzoyl isothiocyanate,2-chloro- are: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 107.25; (6)ACD/BCF (pH 7.4): 107.25; (7)ACD/KOC (pH 5.5): 988.51; (8)ACD/KOC (pH 7.4): 988.51; (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: 1.606; (14)Molar Refractivity: 52.69 cm³; (15)Molar Volume: 152.7 cm³; (16)Polarizability: 20.88×10^-24cm³; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.29 g/cm³; (19)Flash Point: 135.1 °C; (20)Enthalpy of Vaporization: 53.98 kJ/mol; (21)Boiling Point: 299.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00117 mmHg at 25 °C.

Use of Benzoyl isothiocyanate,2-chloro-: it is used to produce other chemicals. For example, it is used to produce 1-(2-Chloro-benzoyl)-3-(5-phenyl-[1,3,4]thiadiazol-2-yl)-thiourea. The reaction occurs with reagent Acetone and other condition of heating for 2 hours. The yield is 80 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it may destroy living tissue on contact and cause inflammation to the skin or other mucous membranes. In addition, this chemical may cause burns. Besides, it is harmful by inhalation, in contact with skin and if swallowed. 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. What's more, it must be stored in airtight containers and placed in a dry, ventilated place.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\N=C=S)c1ccccc1Cl
(2) InChI: InChI=1/C8H4ClNOS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-4H
(3) InChIKey: XYPZDEZBMUGRRY-UHFFFAOYAR