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5344-82-1

Basic Information
CAS No.: 5344-82-1
Name: 1-(2-Chlorophenyl)-2-thiourea
Article Data: 56
Molecular Structure:
Molecular Structure of 5344-82-1 (1-(2-Chlorophenyl)-2-thiourea)
Formula: C7H7ClN2S
Molecular Weight: 186.665
Synonyms: Thiourea,(2-chlorophenyl)- (9CI);Urea, 1-(o-chlorophenyl)-2-thio- (6CI,8CI);(o-Chlorophenyl)thiourea;1-(2-Chlorophenyl)-2-thiourea;1-(2-Chlorophenyl)thiourea;1-(o-Chlorophenyl)thiourea;2-Chlorophenylthiourea;N-(2-Chlorophenyl)thiourea;NSC 1165;
EINECS: 226-291-6
Density: 1.441 g/cm3
Melting Point: 144-149 °C
Boiling Point: 293.1 °C at 760 mmHg
Flash Point: 131.1 °C
Solubility: soluble in ethanol and soluble in water
Appearance: white crystals or powder
Hazard Symbols: VeryT+
Risk Codes: 28
Safety: 45-28A-1
Transport Information: 2811
PSA: 70.14000
LogP: 2.76880
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Consensus Reports

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

Specification

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: 38.57Å2; (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.