2,3,4-TRICHLOROPHENYL ISOTHIOCYANATE

The Benzene,1,2,3-trichloro-4-isothiocyanato-, with the CAS registry number 127142-69-2, is also known as 2,3,4-Trichlorophenyl isothiocyanate. It belongs to the product category of Isothiocyanate. This chemical's molecular formula is C₇H₂Cl₃NS and molecular weight is 238.52. What's more, its systematic name is 1,2,3-trichloro-4-isothiocyanatobenzene.

Physical properties of Benzene,1,2,3-trichloro-4-isothiocyanato- are: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.93; (4)ACD/LogD (pH 7.4): 4.93; (5)ACD/BCF (pH 5.5): 3302.62; (6)ACD/BCF (pH 7.4): 3302.62; (7)ACD/KOC (pH 5.5): 11491.95; (8)ACD/KOC (pH 7.4): 11491.95; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 56.43 cm³; (15)Molar Volume: 158 cm³; (16)Polarizability: 22.37×10^-24cm³; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.5 g/cm³; (19)Flash Point: 156.6 °C; (20)Enthalpy of Vaporization: 55.55 kJ/mol; (21)Boiling Point: 335.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000234 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health at low levels. It is harmful by inhalation, in contact with skin and if swallowed. It is also 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 can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(/N=C=S)c(Cl)c1Cl
(2)Std. InChI: InChI=1S/C7H2Cl3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
(3)Std. InChIKey: NUAGIDXAYVLNEG-UHFFFAOYSA-N