4-CHLORO-3-NITROPHENYL ISOTHIOCYANATE

The Benzene, 1-chloro-4-isothiocyanato-2-nitro-, with the CAS registry number of 127142-66-9, is also known as 4-Chloro-3-nitrophenyl isothiocyanate. It belongs to the product category of Isothiocyanate. This chemical's molecular formula is C₇H₃ClN₂O₂S and molecular weight is 214.63. What's more, its IUPAC name is 1-Chloro-4-isothiocyanato-2-nitrobenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant, moisture. Besides, you should ensure the work place is well-ventilated.

Physical properties about Benzene, 1-chloro-4-isothiocyanato-2-nitro- are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 330.02; (6)ACD/BCF (pH 7.4): 330.02; (7)ACD/KOC (pH 5.5): 2209.92; (8)ACD/KOC (pH 7.4): 2209.92; (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)Surface Tension: 54 dyne/cm; (17)Density: 1.48 g/cm³; (18)Flash Point: 159.6 °C; (19)Enthalpy of Vaporization: 56.06 kJ/mol; (20)Boiling Point: 340.2 °C at 760 mmHg; (21)Vapour Pressure: 0.000172 mmHg at 25 °C.

Uses of Benzene, 1-chloro-4-isothiocyanato-2-nitro-: it is used to produce other chemicals. For example, it is used to produce C₁₅H₁₄ClN₇O₂S₂ at ambient temperature. The reaction needs solvent Dimethylformamide. The reaction time is 30 minutes. The yield is about 97 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(\N=C=S)ccc1Cl
(2) InChI: InChI=1/C7H3ClN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H
(3) InChIKey: ZXGZBHIDSJXKLE-UHFFFAOYAG