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Cas Database |
| Name |
5-(Methylthio)pyridine-3-boronic acid |
EINECS | N/A |
| CAS No. | 477251-98-2 | Density | 1.29g/cm3 |
| PSA | 78.65000 | LogP | -0.51670 |
| Solubility | N/A | Melting Point |
210-213ºC |
| Formula | C6H8BNO2S | Boiling Point | 378.1°C at 760mmHg |
| Molecular Weight | 169.012 | Flash Point | 182.4°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
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| Synonyms |
(5-Methylthiopyridin-3-yl)boronicacid;[5-(Methylsulfanyl)pyridin-3-yl]boronic acid;[5-(Methylsulfanyl)pyridine-3-yl]boronicacid; |
Article Data | 1 |
5-(Methylthio)pyridine-3-boronic acid Specification
The cas register number of 5-(Methylthio)pyridine-3-boronic acid is 477251-98-2. It also can be called as boronic acid, B-[5-(methylthio)-3-pyridinyl]- and the systematic name about this chemical is [5-(methylsulfanyl)pyridin-3-yl]boronic acid.
Physical properties about 5-(Methylthio)pyridine-3-boronic acid are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 51; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 78.65Å2; (12)Index of Refraction: 1.586; (13)Molar Refractivity: 43.726 cm3; (14)Molar Volume: 130.202 cm3; (15)Surface Tension: 57.12 dyne/cm; (16)Density: 1.298 g/cm3; (17)Flash Point: 182.443 °C; (18)Enthalpy of Vaporization: 66.026 kJ/mol; (19)Boiling Point: 378.058 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: CSc1cc(cnc1)B(O)O
2.InChI: InChI=1/C6H8BNO2S/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3
3.InChIKey: QNLQSEKMIZSQOG-UHFFFAOYAG
4.Std. InChI: InChI=1S/C6H8BNO2S/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3
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