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Cas Database |
| Name |
4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidine |
EINECS | N/A |
| CAS No. | 108831-68-1 | Density | 1.38 g/cm3 |
| PSA | 54.02000 | LogP | 2.96150 |
| Solubility | Slightly soluble in water. | Melting Point |
112 °C |
| Formula | C8H7ClN2S | Boiling Point | 322.83 °C at 760 mmHg |
| Molecular Weight | 198.676 | Flash Point | 149.043 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36/37-3/7 | Risk Codes | 26-36-22-20/21/22 |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
NSC 153302; |
Article Data | 14 |
4-Chloro-5,6-dimethylthieno[2,3-d]pyrimidine Specification
The Thieno[2,3-d]pyrimidine,4-chloro-5,6-dimethyl- is an organic compound with the formula C8H7ClN2S. The systematic name of this chemical is 4-chloro-5,6-dimethylthieno[2,3-d]pyrimidine. With the CAS registry number 108831-68-1, it is also named as IFLAB-BB F1616-0065. In addition, the molecular weight is 198.67.
The other characteristics of Thieno[2,3-d]pyrimidine,4-chloro-5,6-dimethyl- can be summarized as: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 54.02 Å2; (7)Index of Refraction: 1.66; (8)Molar Refractivity: 53.2 cm3; (9)Molar Volume: 143.9 cm3; (10)Polarizability: 21.09×10-24 cm3; (11)Surface Tension: 55.9 dyne/cm; (12)Density: 1.379 g/cm3; (13)Flash Point: 149 °C; (14)Enthalpy of Vaporization: 54.23 kJ/mol; (15)Boiling Point: 322.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000514 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc2ncnc1sc(c(c12)C)C
2. InChI:InChI=1/C8H7ClN2S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3
3. InChIKey:HYOBKTVPACQCBR-UHFFFAOYAS
4. Std. InChI:InChI=1S/C8H7ClN2S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3
5. Std. InChIKey:HYOBKTVPACQCBR-UHFFFAOYSA-N
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