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| CAS No.: | 22134-07-2 |
|---|---|
| Name: | 2,4,6-TRICHLOROPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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| Formula: | C7H2Cl3NS |
| Molecular Weight: | 238.525 |
| Synonyms: | 2,4,6-Trichlorophenyl isothiocyanate;1,3,5-Trichloro-2-isothiocyanatobenzene; |
| EINECS: | 244-798-0 |
| Density: | 1.5 g/cm3 |
| Melting Point: | 72-75 °C(lit.) |
| Boiling Point: | 324.1 °C at 760 mmHg |
| Flash Point: | 149.8 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 44.45000 |
| LogP: | 4.38110 |
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Specification
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