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21427-63-4

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Basic Information
CAS No.: 21427-63-4
Name: 3-Amino-5-chloro-2(1H)-pyridinethione
Molecular Structure:
Molecular Structure of 21427-63-4 (3-Amino-5-chloro-2(1H)-pyridinethione)
Formula: C5H5ClN2S
Molecular Weight: 160.627
Synonyms: 3-Amino-5-chloropyridine-2-thiol;
Density: 1.466 g/cm3
Melting Point: 200-205℃
Boiling Point: 326.6 °C at 760 mmHg
Flash Point: 151.3 °C
PSA: 77.71000
LogP: 2.18710
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Specification

The 3-Amino-5-chloro-2(1H)-pyridinethione, with the CAS registry number 21427-63-4, is also known as 2-Pyridinethiol, 3-amino-5-chloro-. This chemical's molecular formula is C5H5ClN2S and molecular weight is 160.6246. What's more, its systematic name is 3-Amino-5-chloropyridine-2-thiol.

Physical properties about 3-Amino-5-chloro-2(1H)-pyridinethione are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.34; (5)ACD/BCF (pH 5.5): 8.02; (6)ACD/BCF (pH 7.4): 3.42; (7)ACD/KOC (pH 5.5): 98.91; (8)ACD/KOC (pH 7.4): 42.14; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 77.71 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 41.65 cm3; (15)Molar Volume: 109.4 cm3; (16)Polarizability: 16.51×10-24 cm3; (17)Surface Tension: 65.5 dyne/cm; (18)Density: 1.466 g/cm3; (19)Flash Point: 151.3 °C; (20)Enthalpy of Vaporization: 56.88 kJ/mol; (21)Boiling Point: 326.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000213 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cnc(S)c(N)c1
(2) InChI: InChI=1/C5H5ClN2S/c6-3-1-4(7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
(3) InChIKey: JCGQOOJMGCBJDI-UHFFFAOYAA