2-CHLORO-5-NITROPHENYL ISOTHIOCYANATE

The Benzene, 1-chloro-2-isothiocyanato-4-nitro-, with the CAS registry number 57135-68-9, is also known as 2-Chloro-5-nitrophenyl isothiocyanate. And its EINECS registry number is 260-586-0. This chemical's molecular formula is C₇H₃ClN₂O₂S and molecular weight is 214.63. What's more, its IUPAC name is 1-Chloro-2-isothiocyanato-4-nitrobenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about Benzene, 1-chloro-2-isothiocyanato-4-nitro- are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 414.46; (6)ACD/BCF (pH 7.4): 414.46; (7)ACD/KOC (pH 5.5): 2601.35; (8)ACD/KOC (pH 7.4): 2601.35; (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: 166.2 °C; (20)Enthalpy of Vaporization: 57.24 kJ/mol; (21)Boiling Point: 351.3 °C at 760 mmHg; (22)Vapour Pressure: 8.42E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns. In addition, the vapour of this chemical can not be breathed. 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: Clc1ccc(cc1\N=C=S)[N+]([O-])=O
(2) InChI: InChI=1/C7H3ClN2O2S/c8-6-2-1-5(10(11)12)3-7(6)9-4-13/h1-3H
(3) InChIKey: QSSZYQDXSYYXKK-UHFFFAOYAT