2-CHLORO-4-NITROPHENYL ISOTHIOCYANATE

The Benzene, 2-chloro-1-isothiocyanato-4-nitro-, with the CAS registry number 23165-64-2, is also known as 2-Chloro-4-nitrophenyl isothiocyanate. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C₇H₃ClN₂O₂S and molecular weight is 214.63. What's more, its IUPAC name is 2-Chloro-1-isothiocyanato-4-nitrobenzene. In addition, it must be stored in airtight containers under dry gases and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant, alcohol, amine, moisture.

Physical properties about Benzene, 2-chloro-1-isothiocyanato-4-nitro- are: (1)ACD/LogP: 4.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.26; (4)ACD/LogD (pH 7.4): 4.26; (5)ACD/BCF (pH 5.5): 1009.55; (6)ACD/BCF (pH 7.4): 1009.55; (7)ACD/KOC (pH 5.5): 4919.87; (8)ACD/KOC (pH 7.4): 4919.87; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 90.27 Å²; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 52.89 cm³; (15)Molar Volume: 144.8 cm³; (16)Polarizability: 20.96×10^-24 cm³; (17)Surface Tension: 54 dyne/cm; (18)Density: 1.48 g/cm³; (19)Flash Point: 167.9 °C; (20)Enthalpy of Vaporization: 57.54 kJ/mol; (21)Boiling Point: 354.1 °C at 760 mmHg; (22)Vapour Pressure: 7.01E-05 mmHg at 25 °C.

Preparation of Benzene, 2-chloro-1-isothiocyanato-4-nitro-: this chemical is prepared by reaction of Thiocarbonyl dichloride with 2-Chloro-4-nitro-aniline at ambient temperature. The reaction needs solvent Acetone. The reaction time is 4 hours. The yield is about 85.6 %.

Uses of Benzene, 2-chloro-1-isothiocyanato-4-nitro-: it is used to produce other chemicals. For example, it is used to produce 1-(1H-Benzoimidazol-2-yl)-3-(2-chloro-4-nitro-phenyl)-thiourea by heating. The reaction needs solvent Ethyl acetate. The yield is about 75.5 %.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns. 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: Clc1cc(ccc1/N=C=S)[N+]([O-])=O
(2) InChI: InChI=1/C7H3ClN2O2S/c8-6-3-5(10(11)12)1-2-7(6)9-4-13/h1-3H
(3) InChIKey: JSYNALWWKRNZDX-UHFFFAOYAF