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Thiourea, N-(2,4,6-trichlorophenyl)-

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Name

Thiourea, N-(2,4,6-trichlorophenyl)-

EINECS
CAS No. 31118-87-3 Density 1.665 g/cm3
Solubility Melting Point 206-211 °C(lit.)
Formula C7H5Cl3N2S Boiling Point 342.7 °C at 760 mmHg
Molecular Weight 255.552 Flash Point 161.1 °C
Transport Information Appearance
Safety 36 Risk Codes 43
Molecular Structure Molecular Structure of 31118-87-3 (Thiourea, N-(2,4,6-trichlorophenyl)-) Hazard Symbols IrritantXi
Synonyms

Thiourea, (2,4,6-trichlorophenyl)- (9CI);Urea,2-thio-1-(2,4,6-trichlorophenyl)- (8CI);(2,4,6-Trichlorophenyl)thiourea;1-(2,4,6-Trichlorophenyl)thiourea;NSC 201920;

 

Thiourea, N-(2,4,6-trichlorophenyl)- Specification

The CAS register number of Thiourea, N-(2,4,6-trichlorophenyl)- is 31118-87-3. It also can be called as N-(2,4,6-Trichlorophenyl)thiourea and the IUPAC name about this chemical is (2,4,6-trichlorophenyl)thiourea. The molecular formula about this chemical is C7H5Cl3N2S and the molecular weight is 255.55. It belongs to the following product categories which include Organic Building Blocks; Sulfur Compounds; Thioureas and so on. This chemical may cause sensitization by skin contact. When you are using it, wear suitable protective clothing.

Physical properties about Thiourea, N-(2,4,6-trichlorophenyl)- are: (1)ACD/LogP: 2.77 ; (2)ACD/LogD (pH 5.5): 2.77; (3)ACD/LogD (pH 7.4): 2.77; (4)ACD/BCF (pH 5.5): 75.47; (5)ACD/BCF (pH 7.4): 75.43; (6)ACD/KOC (pH 5.5): 768.65; (7)ACD/KOC (pH 7.4): 768.22; (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: 1.732; (13)Molar Refractivity: 61.37 cm3; (14)Molar Volume: 153.4 cm3; (15)Polarizability: 24.32x10-24cm3; (16)Surface Tension: 73.6 dyne/cm; (17)Flash Point: 161.1 °C; (18)Enthalpy of Vaporization: 58.65 kJ/mol; (19)Boiling Point: 342.7 °C at 760 mmHg; (20)Vapour Pressure: 7.37E-05 mmHg at 25°C.

Uses of Thiourea, N-(2,4,6-trichlorophenyl)-: it can be used to produce C11H9Cl3N2O2S2*BrH with 3-bromo-2,3-dihydro-thiophene-1,1-dioxide at temperature of 80 ℃. This reaction will need solvent propan-2-ol with reaction time of 12 hours. The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(Cl)cc(Cl)c1NC(=S)N
(2)InChI: InChI=1/C7H5Cl3N2S/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H,(H3,11,12,13)
(3)InChIKey: ZUSZPZPGZMEXLA-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H5Cl3N2S/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H,(H3,11,12,13)
(5)Std. InChIKey: ZUSZPZPGZMEXLA-UHFFFAOYSA-N

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