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66191-23-9

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Basic Information
CAS No.: 66191-23-9
Name: 6-chloro-2-(methylthio)-7H-purine
Article Data: 9
Molecular Structure:
Molecular Structure of 66191-23-9 (6-chloro-2-(methylthio)-7H-purine)
Formula: C6H5ClN4S
Molecular Weight: 200.651
Synonyms: 1H-Purine,6-chloro-2-(methylthio)- (9CI);Purine, 6-chloro-2-(methylthio)- (6CI);
Density: 1.61 g/cm3
Boiling Point: 542.6 °C at 760 mmHg
Flash Point: 281.9 °C
PSA: 79.76000
LogP: 1.72820
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Specification

The 6-Chloro-2-(methylthio)-7H-purine, its cas register number is 66191-23-9. It also can be called as 9H-Purine,6-chloro-2-(methylthio)- and the IUPAC name about this chemical is 6-chloro-2-methyl-1-sulfanylpurine. It belongs to the chiral chemicals.

Physical properties about 6-Chloro-2-(methylthio)-7H-purine are: (1)ACD/LogD (pH 5.5): 0.71; (2)ACD/LogD (pH 7.4): 0.56; (3)ACD/BCF (pH 5.5): 2.03; (4)ACD/BCF (pH 7.4): 1.44; (5)ACD/KOC (pH 5.5): 57.67; (6)ACD/KOC (pH 7.4): 40.99; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 68.9Å2; (11)Index of Refraction: 1.722; (12)Molar Refractivity: 49.09 cm3; (13)Molar Volume: 123.9 cm3; (14)Polarizability: 19.46X10-24cm3; (15)Surface Tension: 94 dyne/cm; (16)Enthalpy of Vaporization: 79 kJ/mol; (17)Vapour Pressure: 2.77E-11 mmHg at 25°C

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NC2=NC=NC2=C(N1S)Cl
(2)InChI: InChI=1S/C6H5ClN4S/c1-3-10-6-4(8-2-9-6)5(7)11(3)12/h2,12H,1H3
(3)InChIKey: NKULGHCEDVNVRY-UHFFFAOYSA-N