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| CAS No.: | 56673-34-8 |
|---|---|
| Name: | 3-Bromo-6-mercaptopyridine |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C5H4BrNS |
| Molecular Weight: | 190.063 |
| Synonyms: | 2-Pyridinemercaptan,5-bromo- (3CI);2-Mercapto-5-bromopyridine;5-Bromo-2-pyridinethiol; |
| Density: | 1.705 g/cm3 |
| Melting Point: | 202-208°C |
| Boiling Point: | 246.5 °C at 760 mmHg |
| Flash Point: | 102.9 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-36/37/39 |
| PSA: | 51.69000 |
| LogP: | 2.13280 |
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- Total:32 Page 1 of 1 1
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Specification
This chemical is called 3-Bromo-6-mercaptopyridine, and its systematic name is 5-bromopyridine-2-thiol. With the molecular formula of C5H4BrNS, its molecular weight is 190.06. The CAS registry number of this chemical is 56673-34-8.
Other characteristics of the 3-Bromo-6-mercaptopyridine can be summarised as followings: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 0.92; (5)ACD/BCF (pH 5.5): 12.08; (6)ACD/BCF (pH 7.4): 1.03; (7)ACD/KOC (pH 5.5): 118.82; (8)ACD/KOC (pH 7.4): 10.11; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 51.69 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 40.2 cm3; (15)Molar Volume: 111.4 cm3; (16)Polarizability: 15.94×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.705 g/cm3; (19)Flash Point: 102.9 °C; (20)Enthalpy of Vaporization: 46.41 kJ/mol; (21)Boiling Point: 246.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0424 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Brc1cnc(S)cc1
2.InChI: InChI=1/C5H4BrNS/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)
3.InChIKey: JPWXLRZTRDTFMR-UHFFFAOYAV