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| CAS No.: | 771-62-0 |
|---|---|
| Name: | PENTAFLUOROTHIOPHENOL |
| Article Data: | 36 |
| Molecular Structure: | |
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|
|
| Formula: | C6HF5S |
| Molecular Weight: | 200.132 |
| Synonyms: | Benzenethiol,pentafluoro- (6CI,8CI,9CI);(Pentafluorophenyl)thiol;2,3,4,5,6-Pentafluorobenzenethiol;2,3,4,5,6-Pentafluorothiophenol;Mercapto(pentafluoro)benzene;NSC 88286;Pentafluorobenzenethiol;Pentafluorothiophenol;Perfluorothiophenol; |
| EINECS: | 212-236-3 |
| Density: | 1.625 g/cm3 |
| Melting Point: | −24 °C(lit.) |
| Boiling Point: | 143.2 °C at 760 mmHg |
| Flash Point: | 51.7 °C |
| Solubility: | Insoluble in water. |
| Appearance: | Clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 C, T
|
| Risk Codes: | 10-20/21/22-34 |
| Safety: | 16-26-36/37/39-45 |
| Transport Information: | UN 2920 |
| PSA: | 38.80000 |
| LogP: | 2.67080 |
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- Total:31 Page 1 of 1 1
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Specification
The CAS registry number of Benzenethiol,2,3,4,5,6-pentafluoro- is 771-62-0. It belongs to the product categories of Aromatic phenols; Organic Building Blocks; Sulfur Compounds. This chemical is also named as Pentafluorobenzenethiol. Its EINECS registry number is 212-236-3. In addition, its molecular formula is C6HF5S and molecular weight is 200.13. Its IUPAC name is called 2,3,4,5,6-pentafluorobenzenethiol.
Physical properties about this chemical are: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 2.41; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.48; (8)ACD/KOC (pH 7.4): 1.21; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.47; (13)Molar Refractivity: 34.39 cm3; (14)Molar Volume: 123 cm3; (15)Surface Tension: 31.4 dyne/cm; (16)Density: 1.625 g/cm3; (17)Flash Point: 51.7 °C; (18)Enthalpy of Vaporization: 36.46 kJ/mol; (19)Boiling Point: 143.2 °C at 760 mmHg; (20)Vapour Pressure: 6.77 mmHg at 25°C.
Uses of Benzenethiol,2,3,4,5,6-pentafluoro-: it can be used to produce di(pentafluorophenylthio)dichloromethane at temperature of 60-70 °C. It will need reagent AlCl3 with reaction time of 6 hours. The yield is about 60 %.
When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels cause damage to health. It may destroy living tissue on contact and may cause burns. It is flammable. It is harmful by inhalation, in contact with skin and if swallowed. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. What's more, you should keep it away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(F)c(F)c(F)c(S)c1F
(2)InChI: InChI=1/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
(3)InChIKey: UVAMFBJPMUMURT-UHFFFAOYAU