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Home> Encyclopedia > Hot Product Listed 9   > 9H-Purine,6-chloro-2-(methylthio)-
66191-23-9 structure

9H-Purine,6-chloro-2-(methylthio)-

CAS No.:66191-23-9
Molecular Weight:200.65
Molecular Formula:C6H5ClN4S (isomer)
Names and Identifiers
Synonyms

1H-Purine,6-chloro-2-(methylthio)- (9CI) Purine, 6-chloro-2-(methylthio)- (6CI)

Inchi
InChI=1/C6H5ClN4S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H,8,9,10,11)
Properties
Density
1.61
Boiling Point
542.6 °C at 760 mmHg
Refractive Index
1.722
Flash Point
542.6 °C at 760 mmHg
HS Code
2933990090
Safety and Handling
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

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

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