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Name |
Benzene,1,3,5-trichloro-2-isothiocyanato- |
EINECS | 244-798-0 |
CAS No. | 22134-07-2 | Density | 1.5 g/cm3 |
PSA | 44.45000 | LogP | 4.38110 |
Solubility | N/A | Melting Point |
72-75 °C(lit.)
|
Formula | C7H2Cl3NS | Boiling Point | 324.1 °C at 760 mmHg |
Molecular Weight | 238.525 | Flash Point | 149.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system | |
Synonyms |
2,4,6-Trichlorophenyl isothiocyanate;1,3,5-Trichloro-2-isothiocyanatobenzene; |
The Benzene,1,3,5-trichloro-2-isothiocyanato-, with the CAS registry number 22134-07-2, is also known as 2,4,6-Trichlorophenyl isothiocyanate. Its EINECS number is 244-798-0. This chemical's molecular formula is C7H2Cl3NS and molecular weight is 238.52. What's more, its IUPAC name is 1,3,5-trichloro-2-isothiocyanatobenzene.
Physical properties of Benzene,1,3,5-trichloro-2-isothiocyanato- are: (1)ACD/LogP: 5.03; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.03; (4)ACD/LogD (pH 7.4): 5.03; (5)ACD/BCF (pH 5.5): 3941.98; (6)ACD/BCF (pH 7.4): 3941.98; (7)ACD/KOC (pH 5.5): 13043.86; (8)ACD/KOC (pH 7.4): 13043.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.633; (14)Molar Refractivity: 56.43 cm3; (15)Molar Volume: 158 cm3; (16)Polarizability: 22.37×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 149.8 °C; (20)Enthalpy of Vaporization: 54.36 kJ/mol; (21)Boiling Point: 324.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000475 mmHg at 25°C.
Uses of Benzene,1,3,5-trichloro-2-isothiocyanato-: it can be used to produce 1-(2,4,6-trichloro-phenyl)-imidazolidine-2-thione by heating. It will need reagent NaOH and solvents ethanol, H2O with the reaction time of 3 hours. The yield is about 75%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(Cl)cc(Cl)c1\N=C=S
(2)Std. InChI: InChI=1S/C7H2Cl3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
(3)Std. InChIKey: DSXVZIOQROMOEF-UHFFFAOYSA-N