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| CAS No.: | 68206-45-1 |
|---|---|
| Name: | 3-NITRO-2-PYRIDINESULFENYL CHLORIDE |
| Article Data: | 3 |
| Molecular Structure: | |
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|
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| Formula: | C5H3ClN2O2S |
| Molecular Weight: | 190.61 |
| Synonyms: | 2-Pyridinesulfenyl chloride, 3-nitro-;(3-Nitro-2-pyridyl)sulfenyl chloride;3-Nitro-2-pyridinesulfenyl chloride;Pyridine, 2-chlorothio-3-nitro-;Hypochlorothioous acid,3-nitro-2-pyridinyl ester; |
| Density: | 1.58 g/cm3 |
| Melting Point: | 205 ºC |
| Boiling Point: | 376.8 °C at 760 mmHg |
| Flash Point: | 181.7 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-36/37/39-45 |
| Transport Information: | UN 3261 |
| PSA: | 84.01000 |
| LogP: | 2.75890 |
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Specification
The 3-Nitro-2-pyridinesulfenyl, with the CAS registry number 68206-45-1, is also known as 3-Nitro-2-pyridinesulfenyl chloride. It belongs to the product categories of Heterocyclic Compounds; C5; Heterocyclic Building Blocks; Pyridines. This chemical's molecular formula is C5H3ClN2O2S and formula weight is 190.61. What's more, its IUPAC name is 2-(chlorosulfanyl)-3-nitropyridine.
Physical properties of 3-Nitro-2-pyridinesulfenyl are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.17; (4)ACD/BCF (pH 5.5): 26.36; (5)ACD/KOC (pH 5.5): 362.01; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 84.01 Å2; (10)Index of Refraction: 1.64; (11)Molar Refractivity: 43.42 cm3; (12)Molar Volume: 120.4 cm3; (13)Surface Tension: 69.1 dyne/cm; (14)Density: 1.58 g/cm3; (15)Flash Point: 181.7 °C; (16)Enthalpy of Vaporization: 60 kJ/mol; (17)Boiling Point: 376.8 °C at 760 mmHg; (18)Vapour Pressure: 1.53E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-benzylsulfanyl-3-nitro-pyridine. This reaction will need reagent SO2Cl2, pyridine and solvent 1,2-dichloro-ethane with the reaction time of 1 hour. The yield is about 81%.
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Uses of Benzene,2-(bromomethyl)-1-chloro-3-fluoro-: it can be used to produce S-(3-nitro-pyridin-2-yl)-N-prop-2-ynyl-thiohydroxylamine. It will need solvent dimethylformamide with the reaction time of 1.5 hours. The yield is about 62%.
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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. You should take off immediately all contaminated clothing. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: ClSc1ncccc1[N+]([O-])=O
(2)InChI: InChI=1S/C5H3ClN2O2S/c6-11-5-4(8(9)10)2-1-3-7-5/h1-3H
(3)InChIKey: WTKQMHWYSBWUBE-UHFFFAOYSA-N