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3-Pyridinethiol,6-chloro-(9CI)

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Name

3-Pyridinethiol,6-chloro-(9CI)

EINECS N/A
CAS No. 558466-12-9 Density 1.358 g/cm3
PSA 51.69000 LogP 2.02370
Solubility N/A Melting Point N/A
Formula C5H4ClNS Boiling Point 241 °C at 760 mmHg
Molecular Weight 145.613 Flash Point 99.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 558466-12-9 (3-Pyridinethiol,6-chloro-(9CI)) Hazard Symbols N/A
Synonyms

6-Chloropyridine-3-thiol;

Article Data 3

3-Pyridinethiol,6-chloro-(9CI) Specification

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

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