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| CAS No.: | 38240-29-8 |
|---|---|
| Name: | 3-Nitro-2-pyridinethiol |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C5H4N2O2S |
| Molecular Weight: | 156.165 |
| Synonyms: | 3-Nitropyridine-2-thiol; |
| Density: | 1.48 g/cm3 |
| Melting Point: | 173-174 °C |
| Boiling Point: | 243.6 °C at 760 mmHg |
| Flash Point: | 101.1 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-39 |
| PSA: | 97.51000 |
| LogP: | 1.80170 |
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Specification
The 2(1H)-Pyridinethione,3-nitro-, with the CAS registry number of 38240-29-8, is also known as 3-Nitropyridine-2-thiol. This chemical's molecular formula is C5H4N2O2S and molecular weight is 156.16246. What's more, its IUPAC name is 3-Nitro-1H-pyridine-2-thione.
Physical properties about the 2(1H)-Pyridinethione,3-nitro- are: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 19.18; (8)ACD/KOC (pH 7.4): 18.53; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 81.15 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 39.54 cm3; (15)Molar Volume: 104.8 cm3; (16)Surface Tension: 72.4 dyne/cm; (17)Density: 1.48 g/cm3; (18)Flash Point: 101.1 °C; (19)Enthalpy of Vaporization: 48.06 kJ/mol; (20)Boiling Point: 243.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0318 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])\C1=C\C=C/NC1=S
(2) InChI: InChI=1/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)
(3) InChIKey: LKNPLDRVWHXGKZ-UHFFFAOYAL