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| CAS No.: | 18103-75-8 |
|---|---|
| Name: | 3-Mercaptopyridine-4-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C6H5NO2S |
| Molecular Weight: | 155.177 |
| Synonyms: | 3-Mercaptoisonicotinic acid; |
| Density: | 1.439 g/cm3 |
| Boiling Point: | 430.412 °C at 760 mmHg |
| Flash Point: | 214.106 °C |
| PSA: | 88.99000 |
| LogP: | 1.06850 |
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Specification
The 3-Mercaptopyridine-4-carboxylic acid, with the CAS registry number 18103-75-8, is also known as 3-Mercaptoisonicotinic acid. This chemical's molecular formula is C6H5NO2S and molecular weight is 155.1744. What's more, its systematic name is 3-Sulfanylpyridine-4-carboxylic acid.
Physical properties about 3-Mercaptopyridine-4-carboxylic acid are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 88.99 Å2; (11)Index of Refraction: 1.653; (12)Molar Refractivity: 39.45 cm3; (13)Molar Volume: 107.797 cm3; (14)Polarizability: 15.639×10-24 cm3; (15)Surface Tension: 70.22 dyne/cm; (16)Density: 1.439 g/cm3; (17)Flash Point: 214.106 °C; (18)Enthalpy of Vaporization: 72.298 kJ/mol; (19)Boiling Point: 430.412 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccncc1S
(2) InChI: InChI=1/C6H5NO2S/c8-6(9)4-1-2-7-3-5(4)10/h1-3,10H,(H,8,9)
(3) InChIKey: FRRCVAYPJRENEV-UHFFFAOYAK