2,3-DICHLOROPHENYL ISOTHIOCYANATE

The CAS register number of Benzene,1,2-dichloro-3-isothiocyanato- is 6590-97-2. It also can be called as 2,3-Dichlorophenyl isothiocyanate and the systematic name about this chemical is 1,2-dichloro-3-isothiocyanatobenzene. The molecular formula about this chemical is C₇H₃Cl₂NS and the molecular weight is 204.08. It belongs to the following product categories which include Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates and so on.

Physical properties about Benzene,1,2-dichloro-3-isothiocyanato- are: (1)ACD/LogP: 4.37; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.37; (4)ACD/BCF (pH 5.5): 1234.54; (5)ACD/BCF (pH 7.4): 1234.54; (6)ACD/KOC (pH 5.5): 5681.95; (7)ACD/KOC (pH 7.4): 5681.95; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45 Å²; (11)Index of Refraction: 1.614; (12)Molar Refractivity: 51.83 cm³; (13)Molar Volume: 148.6 cm³; (14)Polarizability: 20.54x10^-24cm³; (15)Surface Tension: 40.9 dyne/cm; (16)Density: 1.37 g/cm³; (17)Flash Point: 142.1 °C; (18)Enthalpy of Vaporization: 53.02 kJ/mol; (19)Boiling Point: 311.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00104 mmHg at 25 °C.

Uses of Benzene,1,2-dichloro-3-isothiocyanato-: it can be used to produce C₁₅H₁₄Cl₂N₆S₂ with 2-acetylpyridine thiocarbonohydrazone. This reaction will need reagent of dimethylformamide. The reaction time is 30 min with ambient temperature. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If it stains your clothing, take off immediately all contaminated clothing. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(/N=C=S)cccc1Cl
(2)InChI: InChI=1/C7H3Cl2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
(3)InChIKey: RQZIODPVCCTBAQ-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H3Cl2NS/c8-5-2-1-3-6(7(5)9)10-4-11/h1-3H
(5)Std. InChIKey: RQZIODPVCCTBAQ-UHFFFAOYSA-N