1-(2-Chlorophenyl)-2-thiourea

EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.

The CAS register number of 2-Chlorophenyl thiourea is 5344-82-1. It also can be called as Urea, 1-(o-chlorophenyl)-2-thio- and the IUPAC name about this chemical is (2-chlorophenyl)thiourea. The molecular formula about this chemical is C₇H₇ClN₂S and the molecular weight is 186.66. Classification code about this chemical are Agricultural Chemical, Experimental pesticide and Unspecified / Unclassified pesticide. This chemical is needles or plates and it can be used as an herbicide, also it not registered as a pesticide in the U.S. This chemical is stable under normal temperature and pressure, it can soluble in ethanol and soluble in water. o-chloroaniline reacts with water in fanyingguo, then add sulfuric acid and add ammonium thiocyanate, after the reaction, then filter and dry can get this chemical.

Physical properties about 2-Chlorophenyl thiourea are: (1)ACD/LogP: 1.24; (2)ACD/LogD (pH 5.5): 1.24; (3)ACD/LogD (pH 7.4): 1.24; (4)ACD/BCF (pH 5.5): 5.14; (5)ACD/BCF (pH 7.4): 5.14; (6)ACD/KOC (pH 5.5): 112.33; (7)ACD/KOC (pH 7.4): 112.33; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 38.57Ų; (12)Index of Refraction: 1.727; (13)Molar Refractivity: 51.58 cm³; (14)Molar Volume: 129.5 cm³; (15)Polarizability: 20.44x10^-24cm³; (16)Surface Tension: 72.2 dyne/cm; (17)Enthalpy of Vaporization: 53.27 kJ/mol; (18)Boiling Point: 293.1 °C at 760 mmHg; (19)Vapour Pressure: 0.00176 mmHg at 25°C.

Preparation: this chemical can be prepared by N-benzoyl-N'-(2-chloro-phenyl)-thiourea. This reaction will need reagent aqueous NaOH-solution.

Uses of 2-Chlorophenyl thiourea: it can be used to produce 4-chloro-benzothiazol-2-ylamine. This reaction will need reagent bromine and CHCl₃.

When you are using this chemical, please be cautious about it as the following:
This chemical is very toxic if swallowed. When you are using it, please keep locked up. After contact with skin, wash immediately with plenty of soap-suds. 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: Clc1ccccc1NC(=S)N
(2)InChI: InChI=1/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
(3)InChIKey: YZUKKTCDYSIWKJ-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H7ClN2S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
(5)Std. InChIKey: YZUKKTCDYSIWKJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	4600ug/kg (4.6mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947.