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CAS No.: | 558466-12-9 |
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Name: | 3-Pyridinethiol,6-chloro-(9CI) |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C5H4ClNS |
Molecular Weight: | 145.613 |
Synonyms: | 6-Chloropyridine-3-thiol; |
Density: | 1.358 g/cm3 |
Boiling Point: | 241 °C at 760 mmHg |
Flash Point: | 99.5 °C |
PSA: | 51.69000 |
LogP: | 2.02370 |
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The 3-Pyridinethiol,6-chloro-(9CI), with the CAS registry number 558466-12-9, is also known as 3-Pyridinethiol, 6-chloro-. It belongs to the product category of Pyridine. This chemical's molecular formula is C5H4ClNS and molecular weight is 145.613. What's more, its systematic name is called 6-Chloropyridine-3-thiol.
Physical properties about 3-Pyridinethiol,6-chloro-(9CI) are: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): -0.37; (5)ACD/BCF (pH 5.5): 4.42; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 68.2; (8)ACD/KOC (pH 7.4): 1.33; (9)#H bond acceptors: 1; (10)#H band donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.19 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 37.41 cm3; (15)Molar Volume: 107.2 cm3; (16)Surface Tension: 50.4 dyne/cm; (17)Density: 1.358 g/cm3; (18)Flash Point: 99.5 °C; (19)Enthalpy of Vaporization: 45.86 kJ/mol; (20)Boiling Point: 241 °C at 760 mmHg; (21)Vapour Pressure: 0.0571 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ncc(S)cc1
(2) InChI: InChI=1/C5H4ClNS/c6-5-2-1-4(8)3-7-5/h1-3,8H
(3) InChIKey: HCDCXEQCZNVOSX-UHFFFAOYAO