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| CAS No.: | 22133-95-5 |
|---|---|
| Name: | 2,3,5,6-TETRACHLOROPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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|
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| Formula: | C7HCl4NS |
| Molecular Weight: | 272.97 |
| Synonyms: | 2,3,5,6-Tetrachlorophenyl isothiocyanate; |
| Density: | 1.63 g/cm3 |
| Melting Point: | 88 °C |
| Boiling Point: | 381.3 °C at 760 mmHg |
| Flash Point: | 184.4 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 44.45000 |
| LogP: | 5.03450 |
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- Total:14 Page 1 of 1 1
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Specification
The Benzene,1,2,4,5-tetrachloro-3-isothiocyanato-, with the CAS registry number 22133-95-5, is also known as 2,3,5,6-Tetrachlorophenyl isothiocyanate. This chemical's molecular formula is C7HCl4NS and molecular weight is 272.97. What's more, its systematic name is 1,2,4,5-tetrachloro-3-isothiocyanatobenzene.
Physical properties of Benzene,1,2,4,5-tetrachloro-3-isothiocyanato- are: (1)ACD/LogP: 5.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.38; (4)ACD/LogD (pH 7.4): 5.38; (5)ACD/BCF (pH 5.5): 7239.47; (6)ACD/BCF (pH 7.4): 7239.47; (7)ACD/KOC (pH 5.5): 20154.36; (8)ACD/KOC (pH 7.4): 20154.36; (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: 1.649; (14)Molar Refractivity: 61.03 cm3; (15)Molar Volume: 167.3 cm3; (16)Polarizability: 24.19×10-24cm3; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.63 g/cm3; (19)Flash Point: 184.4 °C; (20)Enthalpy of Vaporization: 60.49 kJ/mol; (21)Boiling Point: 381.3 °C at 760 mmHg; (22)Vapour Pressure: 1.12E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health at low levels. It is harmful by inhalation, in contact with skin and if swallowed. What's more, the product is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(/N=C=S)c(Cl)c(Cl)cc1Cl
(2)Std. InChI: InChI=1S/C7HCl4NS/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
(3)Std. InChIKey: DWJBOECIDDLGFI-UHFFFAOYSA-N