2-CHLOROBENZENESULFONYL ISOCYANATE

The Benzenesulfonylisocyanate, 2-chloro-, with the CAS registry number 64900-65-8, is also known as 2-Chlorobenzenesulfonyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₇H₄ClNO₃S and molecular weight is 216.96. Its IUPAC name is called 2-chloro-N-(oxomethylidene)benzenesulfonamide.

Physical properties of Benzenesulfonylisocyanate, 2-chloro-: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.72; (6)ACD/BCF (pH 7.4): 34.72; (7)ACD/KOC (pH 5.5): 440.96; (8)ACD/KOC (pH 7.4): 440.96; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 50.51 cm³; (14)Molar Volume: 148.3 cm³; (15)Surface Tension: 55.6 dyne/cm; (16)Density: 1.46 g/cm³; (17)Flash Point: 141.2 °C; (18)Enthalpy of Vaporization: 52.87 kJ/mol; (19)Boiling Point: 309.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00114 mmHg at 25°C.

Uses of Benzenesulfonylisocyanate, 2-chloro-: it can be used to produce 2-chloro-N-(pyrazole-1-carbonyl)-benzenesulfonamide by heating. This reaction will need reagent benzene, acetonitrile with reaction time of 1 hour. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should take off immediately all contaminated clothing when you have used it. In addition, whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)S(=O)(=O)N=C=O)Cl
(2)InChI: InChI=1S/C7H4ClNO3S/c8-6-3-1-2-4-7(6)13(11,12)9-5-10/h1-4H
(3)InChIKey: LALCDSDHLXWTTL-UHFFFAOYSA-N