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| CAS No.: | 1121-31-9 |
|---|---|
| Name: | 2-Pyridinethiol 1-oxide |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C5H5NOS |
| Molecular Weight: | 127.167 |
| Synonyms: | Pyridine-2-thiol N-oxide;BRN 0906983;2-Mercaptopyridine monoxide; |
| EINECS: | 214-329-4 |
| Density: | 1.43 g/cm3 |
| Melting Point: | 70-73 °C |
| Boiling Point: | 253.8 °C at 760 mmHg |
| Flash Point: | 107.3 °C |
| Appearance: | off-white powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-22-63-20/21/22 |
| Safety: | 26-36-24/25-36/37-22 |
| PSA: | 64.26000 |
| LogP: | 1.40380 |
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Reported in EPA TSCA Inventory.
Specification
The 2-Mercaptopyridine monoxide, with the CAS registry number 1121-31-9, is also known as Pyridine-2-thiol N-oxide. It belongs to the product category of Pyridine. Its EINECS registry number is 214-329-4. This chemical's molecular formula is C5H5NOS and molecular weight is 127.16. Its IUPAC name is called 1-hydroxypyridine-2-thione. This chemical's classification codes are Agricultural Chemical; Insect Attractant, Repellent and Chemosterilant. It is widely used in preparation of all sorts of pyridine sulfur ketone derivatives.
Physical properties of 2-Mercaptopyridine monoxide: (1)ACD/LogP: -0.92; (2)ACD/LogD (pH 5.5): -1; (3)ACD/LogD (pH 7.4): -3; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.614; (11)Molar Refractivity: 35.169 cm3; (12)Molar Volume: 100.905 cm3; (13)Surface Tension: 44.883 dyne/cm; (14)Density: 1.26 g/cm3; (15)Flash Point: 165.572 °C; (16)Enthalpy of Vaporization: 57.124 kJ/mol; (17)Boiling Point: 350.161 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
Uses of 2-Mercaptopyridine monoxide: it can be used to produce 1-oxa-2-oxo-3-thia-indolizinium chloride with carbonyl dichloride at temperature of 0 °C. This reaction will need solvent toluene. The yield is about 90%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=S)N(C=C1)O
(2)InChI: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
(3)InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| quail | LD50 | oral | 178mg/kg (178mg/kg) | Journal of Reproduction and Fertility. Vol. 48, Pg. 371, 1976. |