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Name |
9H-Purine, 6-chloro-8-methyl- |
EINECS | N/A |
CAS No. | 92001-52-0 | Density | 1.535 g/cm3 |
PSA | 54.46000 | LogP | 1.31470 |
Solubility | N/A | Melting Point |
N/A |
Formula | C6H5ClN4 | Boiling Point | 415 °C at 760 mmHg |
Molecular Weight | 168.585 | Flash Point | 237.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-Purine, 6-chloro-8-methyl- (9CI);Purine, 6-chloro-8-methyl- (6CI);NSC 22728; |
Article Data | 8 |
The 9H-Purine, 6-chloro-8-methyl-, with the CAS registry number of 92001-52-0, is also known as 6-Chloro-8-methyl-purine. This chemical's molecular formula is C6H5ClN4 and molecular weight is 168.583700. What's more, its IUPAC name is 6-Chloro-8-methyl-7H-purine.
Physical properties about 9H-Purine, 6-chloro-8-methyl- are: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 13.65; (6)ACD/KOC (pH 7.4): 11.86; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 43.6 Å2; (11)Index of Refraction: 1.702; (12)Molar Refractivity: 42.52 cm3; (13)Molar Volume: 109.7 cm3; (14)Polarizability: 16.85×10-24 cm3; (15)Surface Tension: 78.4 dyne/cm; (16)Density: 1.535 g/cm3; (17)Flash Point: 237.2 °C; (18)Enthalpy of Vaporization: 64.2 kJ/mol; (19)Boiling Point: 415 °C at 760 mmHg; (20)Vapour Pressure: 1.03E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ncnc1nc(nc12)C
(2) InChI: InChI=1/C6H5ClN4/c1-3-10-4-5(7)8-2-9-6(4)11-3/h2H,1H3,(H,8,9,10,11)
(3) InChIKey: MZYQXIIORWCBHF-UHFFFAOYAT