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| CAS No.: | 135192-53-9 |
|---|---|
| Name: | Pentafluorophenyl chlorothionoformate |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C7ClF5OS |
| Molecular Weight: | 262.587 |
| Synonyms: | O-(Pentafluorophenyl) chlorothiocarbonate;Chlorothioformic acid O-pentafluorophenyl ester; |
| Density: | 1.74 g/cm3 |
| Boiling Point: | 183.8 °C at 760 mmHg |
| Flash Point: | 87.2 °C |
| Appearance: | Solid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-36/37/39-45 |
| PSA: | 41.32000 |
| LogP: | 3.28460 |
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Specification
The Pentafluorophenyl chlorothionoformate, with the CAS registry number 135192-53-9, is also known as Chlorothioformic acid O-pentafluorophenyl ester. This chemical's molecular formula is C7ClF5OS and molecular weight is 262.58. What's more, its systematic name is O-(Pentafluorophenyl) chlorothiocarbonate and it belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocarbonyl Compounds. The product should be sealed and stored in containers which are placed in cool and dry places and it should be ensured that the workshop is well ventilated or equipped with exhaust device.
Physical properties of Pentafluorophenyl chlorothionoformate are: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 520.26; (6)ACD/BCF (pH 7.4): 520.26; (7)ACD/KOC (pH 5.5): 3061.09; (8)ACD/KOC (pH 7.4): 3061.09; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.32 Å2; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 45.03 cm3; (15)Molar Volume: 150.8 cm3; (16)Polarizability: 17.85×10-24 cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.74 g/cm3; (19)Flash Point: 87.2 °C; (20)Enthalpy of Vaporization: 40.28 kJ/mol; (21)Boiling Point: 183.8 °C at 760 mmHg; (22)Vapour Pressure: 1.03 mmHg at 25°C.
Preparation: this chemical can be prepared by carbon disulfide and pentafluorophenol at the temperature of 0 °C. This reaction will need reagent aq. 5 percent NaOH and solvent CHCl3 with the reaction time of 1 hour. The yield is about 90%.
Uses of Pentafluorophenyl chlorothionoformate: it can be used to produce 1,2:4,5-O-isopropylidene-3-O-pentafluorophenoxythiocarbonyl-b-D-fructopyranose at the ambient temperature. It will need reagents 4-dimethylaminopyridine and pyridine with the reaction time of 6 hours. The yield is about 83%.
When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible) and you need take off immediately all contaminated clothing. 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: S=C(Cl)Oc1c(F)c(F)c(F)c(F)c1F
(2)InChI: InChI=1/C7ClF5OS/c8-7(15)14-6-4(12)2(10)1(9)3(11)5(6)13
(3)InChIKey: DKFQHZNKNWNZCO-UHFFFAOYSA-N