2-CHLOROPHENYL ISOTHIOCYANATE

The Benzene,1-chloro-2-isothiocyanato-, with the CAS registry number 2740-81-0, is also known as 2-Chlorophenyl isothiocyanate. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C₇H₄ClNS and molecular weight is 169.63. What's more, its systematic name is 1-chloro-2-isothiocyanatobenzene. It should be sealed and stored in a cool and dry place.

Physical properties of Benzene,1-chloro-2-isothiocyanato- are: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/BCF (pH 5.5): 439.72; (5)ACD/KOC (pH 5.5): 2713.87; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 44.45 Å²; (10)Index of Refraction: 1.593; (11)Molar Refractivity: 47.23 cm³; (12)Molar Volume: 139.2 cm³; (13)Surface Tension: 38.6 dyne/cm; (14)Density: 1.21 g/cm³; (15)Flash Point: 113.4 °C; (16)Enthalpy of Vaporization: 48.15 kJ/mol; (17)Boiling Point: 263.9 °C at 760 mmHg; (18)Vapour Pressure: 0.0164 mmHg at 25°C.

Uses of Benzene,1-chloro-2-isothiocyanato-: it can be used to produce 3-benzyl-2-methylimino-thiazolidin-5-one at the temperature of 50 - 60 °C. It will need solvent benzene with the reaction time of 10 min. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. You must take off immediately all contaminated clothing. After contact with skin, you should wash immediately with plenty of ... (to be specified by the manufacturer).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)N=C=S)Cl
(2)InChI: InChI=1S/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
(3)InChIKey: DASSPOJBUMBXLU-UHFFFAOYSA-N