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Name |
Thiourea,N-(3-chloro-2-methylphenyl)- |
EINECS | N/A |
CAS No. | 63980-70-1 | Density | 1.376 g/cm3 |
PSA | 70.14000 | LogP | 3.07720 |
Solubility | N/A | Melting Point |
181-183 °C |
Formula | C8H9ClN2S | Boiling Point | 303.7 °C at 760 mmHg |
Molecular Weight | 200.6885 | Flash Point | 137.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26 | Risk Codes | 22-36 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
Thiourea,(3-chloro-2-methylphenyl)- (9CI); |
Article Data | 4 |
The Thiourea,N-(3-chloro-2-methylphenyl)-, with the CAS registry number 63980-70-1, is also known as Urea, 1-(3-chloro-o-tolyl)-2-thio-. This chemical's molecular formula is C8H9ClN2S and molecular weight is 200.68846. Its IUPAC name is called (3-chloro-2-methylphenyl)thiourea. This chemical's classification codes are Agricultural Chemical; Experimental pesticide; Unspecified / Unclassified pesticide.
Physical properties of Thiourea,N-(3-chloro-2-methylphenyl)-: (1)ACD/LogP: 2.22; (2)ACD/LogD (pH 5.5): 2.22; (3)ACD/LogD (pH 7.4): 2.22; (4)ACD/BCF (pH 5.5): 28.66; (5)ACD/BCF (pH 7.4): 28.66; (6)ACD/KOC (pH 5.5): 384.37; (7)ACD/KOC (pH 7.4): 384.36; (8)#H bond acceptors: 2; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.7; (12)Molar Refractivity: 56.4 cm3; (13)Molar Volume: 145.7 cm3; (14)Surface Tension: 65.8 dyne/cm; (15)Density: 1.376 g/cm3; (16)Flash Point: 137.5 °C; (17)Enthalpy of Vaporization: 54.4 kJ/mol; (18)Boiling Point: 303.7 °C at 760 mmHg; (19)Vapour Pressure: 0.000915 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-chloro-2-methyl-aniline and thiocyanic acid; ammonium salt. This reaction will need reagent conc. HCl and solvent H2O. The yield is about 85%.
Uses of Thiourea,N-(3-chloro-2-methylphenyl)-: it can be used to produce 2-amino-5-chloro-4-methylbenzothiazole by heating. This reaction will need reagent Br2 and solvent CHCl3. The yield is about 80%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=CC=C1Cl)NC(=S)N
(2)InChI: InChI=1S/C8H9ClN2S/c1-5-6(9)3-2-4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
(3)InChIKey: AHBGQCBZPGOVQK-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LDLo | oral | 5mg/kg (5mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 46, 1953. |