CAS No.63980-70-1,1-(3-CHLORO-2-METHYLPHENYL)-2-THIOUREA Suppliers

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Basic Information

Molecular Structure:
CAS No.:	63980-70-1
Name:	1-(3-CHLORO-2-METHYLPHENYL)-2-THIOUREA
Article Data:	4

Formula:	C₈H₉ClN₂S
Molecular Weight:	200.6885
Synonyms:	Thiourea,(3-chloro-2-methylphenyl)- (9CI);
Density:	1.376 g/cm³
Melting Point:	181-183 °C
Boiling Point:	303.7 °C at 760 mmHg
Flash Point:	137.5 °C
Hazard Symbols:	Xn
Risk Codes:	22-36
Safety:	26
PSA:	70.14000
LogP:	3.07720

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Specification

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.